Showing Compound 2-Biphenylol (FDB010519)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:10 UTC

Update date

2020-02-24 19:10:59 UTC

Primary ID

FDB010519

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Biphenylol

Description

Antifungal agent, preservative. It is used for post-harvest control of storage disease in apples, citrus fruit, stone fruit, tomatoes, cucumber and peppers through the use of impregnated wrapping materials or by direct application in a wax. It is used in food seasonings. Inhibitory to a wider range of moulds than Biphenyl HMJ12-A. The practical way of treatment is to immerse citrus fruit in an alkaline aq. soln. of the parent compound or its Na salt. 2-Biphenylol is found in lemon.

CAS Number

90-43-7

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

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Search:

Synonym	Source
(1,1'-Biphenyl)-2-ol	HMDB
(1,1-Biphenyl)-2-ol	HMDB
1,1'-Biphenyl-2-ol	HMDB
1-Hydroxy-2-phenylbenzene	HMDB
2-Biphenylol	ChEBI
2-Fenylfenol	HMDB
2-Hydroxy biphenyl	HMDB
2-hydroxy biphenyl	biospider
2-Hydroxy-1,1'-biphenyl	HMDB
2-Hydroxybiphenyl	ChEBI

Showing 1 to 10 of 64 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.34 g/L	ALOGPS
logP	3.21	ALOGPS
logP	3.32	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	9.69	ChemAxon
pKa (Strongest Basic)	-5.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	53.18 m³·mol⁻¹	ChemAxon
Polarizability	18.75 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C12H10O

IUPAC name

[1,1'-biphenyl]-2-ol

InChI Identifier

InChI=1S/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H

InChI Key

LLEMOWNGBBNAJR-UHFFFAOYSA-N

Isomeric SMILES

OC1=CC=CC=C1C1=CC=CC=C1

Average Molecular Weight

170.2072

Monoisotopic Molecular Weight

170.073164942

Classification

Description

Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

Biphenyls and derivatives

Alternative Parents

Substituents

Biphenyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

hydroxybiphenyls (CHEBI:17043 )
Insect repellents (C02499 )
a small molecule (CPD-946 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Plant

Biological location:

Subcellular:

Biofluid and excreta:

Urine

Role

Environmental role:

Industrial application:

Food and nutrition

Household products:

Pesticide:

Fungicide

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp14 145°	DFC
Charge	Not Available
Density	Not Available
Experimental logP	3.09	HANSCH,C ET AL. (1995)
Experimental pKa	pKa1 10.01 (20°)	DFC
Experimental Water Solubility	0.7 mg/mL at 25 oC	TOMLIN,C (1994)
Isoelectric point	Not Available
Mass Composition	C 84.68%; H 5.92%; O 9.40%	DFC
Melting Point	Mp 56°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-01bc-3900000000-adae00e9be0477f3901b	2014-09-20	View Spectrum
GC-MS	2-Biphenylol, non-derivatized, GC-MS Spectrum	splash10-00di-1900000000-f58c83912c81582962ec	Spectrum
GC-MS	2-Biphenylol, non-derivatized, GC-MS Spectrum	splash10-00xr-1900000000-ba4f084280aee3b63cb9	Spectrum
GC-MS	2-Biphenylol, non-derivatized, GC-MS Spectrum	splash10-00xr-2900000000-0395543c94def63fbf1c	Spectrum
GC-MS	2-Biphenylol, non-derivatized, GC-MS Spectrum	splash10-03fr-1790000000-2fec91e9a3b831e4f661	Spectrum
GC-MS	2-Biphenylol, non-derivatized, GC-MS Spectrum	splash10-00di-1900000000-f58c83912c81582962ec	Spectrum
GC-MS	2-Biphenylol, non-derivatized, GC-MS Spectrum	splash10-00xr-1900000000-ba4f084280aee3b63cb9	Spectrum
GC-MS	2-Biphenylol, non-derivatized, GC-MS Spectrum	splash10-00xr-2900000000-0395543c94def63fbf1c	Spectrum
GC-MS	2-Biphenylol, non-derivatized, GC-MS Spectrum	splash10-03fr-1790000000-2fec91e9a3b831e4f661	Spectrum
Predicted GC-MS	2-Biphenylol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-0900000000-43bf1dee532a54447f41	Spectrum
Predicted GC-MS	2-Biphenylol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-9760000000-5e1078b290b37f1d47bc	Spectrum
Predicted GC-MS	2-Biphenylol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0fml-0900000000-7b06dbf8c12560a092e6	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0fb9-0900000000-dc2a630f122797c0a30d	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0udl-0900000000-0058244c148d04bcffb9	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0udl-0900000000-28f041bf0b0faf02ccd5	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-00kf-9500000000-f6d4cbb6fefb881a66df	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-00kf-9500000000-645cd80d916513b7da2e	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-0006-9200000000-cb0f070ccdf943ac78cc	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-0006-9200000000-e74e7ad70d8227b5a7e9	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0fb9-0900000000-6327145722d77a345d12	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-00di-0900000000-58d1482e199dc20e2e65	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-00di-0900000000-28311b68921ae494a0e8	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0fb9-0900000000-931a5f59b51289796ad9	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-00dl-0900000000-85cbd30844e2c9d2b8cc	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-00kf-9600000000-6bdabf5fa4f9b4d076d0	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-00kf-9700000000-6e22867439b22f4327de	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0fb9-0900000000-c230f5371d3e1af25788	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0fb9-0900000000-665c01eb096b23432bf1	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0900000000-aa09c65297232074b1da	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-1900000000-042a540d9a28eba4bb1e	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f96-9600000000-ee2a147f3a7a3bbc0bda	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-05ec524c3078c379ec6f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-1900000000-cf114607f489ee954397	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002f-9500000000-075a7f587e50b80d93c6	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0900000000-13ac4e364e8d0c6b9e7c	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0900000000-5e0bca337cd8a7eff74f	2021-09-22	View Spectrum