Record Information
Version1.0
Creation date2010-04-08 22:09:10 UTC
Update date2019-11-27 17:16:14 UTC
Primary IDFDB010519
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Biphenylol
DescriptionAntifungal 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 Number90-43-7
Structure
Thumb
Synonyms
SynonymSource
2-HydroxybiphenylChEBI
2-PhenylphenolChEBI
O-DiphenylolChEBI
O-HydroxybiphenylChEBI
O-HydroxydiphenylChEBI
O-PhenylphenolChEBI
Orthophenyl phenolChEBI
AmocidKegg
(1,1'-Biphenyl)-2-olHMDB
(1,1-Biphenyl)-2-olHMDB
1,1'-Biphenyl-2-olHMDB
1-Hydroxy-2-phenylbenzeneHMDB
2-FenylfenolHMDB
2-Hydroxy biphenylHMDB
2-Hydroxy-1,1'-biphenylHMDB
2-HydroxydiphenylHMDB
2-Phenylphenol, bsi, isoHMDB
BiphenylolHMDB
Dowicide 1HMDB
e231HMDB
FEMA 3959HMDB
HBPHMDB
HydroxdiphenylHMDB
Hydroxy-2-phenylbenzeneHMDB
HydroxybiphenylHMDB
ManuseptHMDB
NectrylHMDB
Nipacide OPPHMDB
O-BiphenylolHMDB
O-Phenyl phenolHMDB
O-PhenylphenateHMDB
O-XenolHMDB
O-XonalHMDB
OPP?HMDB
Ortho-phenylphenateHMDB
Ortho-phenylphenolHMDB
OrthohydroxydipbenylHMDB
OrthohydroxydiphenylHMDB
OrthophenylphenolHMDB
OrthoxenolHMDB
PhenylphenolHMDB
RotolineHMDB
StelliseptHMDB
TorsiteHMDB
2-Phenylphenol sodiumHMDB
LyortholHMDB
Sodium ortho-phenylphenateHMDB
Sodium ortho-phenylphenolHMDB
Sodium O-phenylphenoateHMDB
DowicideHMDB
2-BiphenylolChEBI
2-hydroxy biphenylbiospider
2-Phenylphenol, BSI, ISOdb_source
E231db_source
O-biphenylolbiospider
O-diphenylolbiospider
O-hydroxybiphenylbiospider
O-hydroxydiphenylbiospider
O-phenyl phenolbiospider
O-phenylphenatebiospider
O-phenylphenolbiospider
o-Xenoldb_source
O-xonalbiospider
Predicted Properties
PropertyValueSource
Water Solubility0.34 g/LALOGPS
logP3.21ALOGPS
logP3.32ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)9.69ChemAxon
pKa (Strongest Basic)-5.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity53.18 m³·mol⁻¹ChemAxon
Polarizability18.75 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC12H10O
IUPAC name[1,1'-biphenyl]-2-ol
InChI IdentifierInChI=1S/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H
InChI KeyLLEMOWNGBBNAJR-UHFFFAOYSA-N
Isomeric SMILESOC1=CC=CC=C1C1=CC=CC=C1
Average Molecular Weight170.2072
Monoisotopic Molecular Weight170.073164942
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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBiphenyls and derivatives
Direct ParentBiphenyls 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 FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Environmental role:

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 84.68%; H 5.92%; O 9.40%DFC
Melting PointMp 56°DFC
Boiling PointBp14 145°DFC
Experimental Water Solubility0.7 mg/mL at 25 oCTOMLIN,C (1994)
Experimental logP3.09HANSCH,C ET AL. (1995)
Experimental pKapKa1 10.01 (20°)DFC
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-1900000000-f58c83912c81582962ecView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00xr-1900000000-ba4f084280aee3b63cb9View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00xr-2900000000-0395543c94def63fbf1cView in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-03fr-1790000000-2fec91e9a3b831e4f661View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-1900000000-f58c83912c81582962ecView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00xr-1900000000-ba4f084280aee3b63cb9View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00xr-2900000000-0395543c94def63fbf1cView in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-03fr-1790000000-2fec91e9a3b831e4f661View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-0900000000-43bf1dee532a54447f41View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9760000000-5e1078b290b37f1d47bcView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0fml-0900000000-7b06dbf8c12560a092e6View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0fb9-0900000000-dc2a630f122797c0a30dView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0udl-0900000000-0058244c148d04bcffb9View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0udl-0900000000-28f041bf0b0faf02ccd5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-aa09c65297232074b1daView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-1900000000-042a540d9a28eba4bb1eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f96-9600000000-ee2a147f3a7a3bbc0bdaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-05ec524c3078c379ec6fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-1900000000-cf114607f489ee954397View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002f-9500000000-075a7f587e50b80d93c6View in MoNA
MSMass Spectrum (Electron Ionization)splash10-01bc-3900000000-adae00e9be0477f3901bView in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID13839012
ChEMBL IDCHEMBL108829
KEGG Compound IDC02499
Pubchem Compound ID7017
Pubchem Substance IDNot Available
ChEBI ID17043
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32582
CRC / DFC (Dictionary of Food Compounds) IDFBT54-R:FBT54-R
EAFUS ID3012
Dr. Duke IDO-PHENYLPHENOL
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).