Record Information
Version1.0
Creation date2010-04-08 22:06:53 UTC
Update date2019-11-26 03:00:50 UTC
Primary IDFDB005892
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePhenylhydrazine
DescriptionPhenylhydrazine, also known as hydrazinobenzene or phenyldiazane, is a member of the class of compounds known as phenylhydrazines. Phenylhydrazines are compounds containing a phenylhydrazide moiety, which consists of a hydrazide substituent attached to a phenyl group. Phenylhydrazine is soluble (in water) and a very strong basic compound (based on its pKa). Phenylhydrazine can be found in sweet bay, which makes phenylhydrazine a potential biomarker for the consumption of this food product. Phenylhydrazine is the chemical compound with the formula C6H5NHNH2. It is often abbreviated as PhNHNH2 .
CAS Number100-63-0
Structure
Thumb
Synonyms
SynonymSource
1-PHENYLHYDRAZINEChEBI
HydrazinobenzeneChEBI
HydrazobenzeneChEBI
MonophenylhydrazineChEBI
PhenyldiazaneChEBI
PhenylhydrazinChEBI
PHNHNH2ChEBI
PhenylhydrazideMeSH
Phenylhydrazine hydrochlorideMeSH
Phenylhydrazine monohydrochlorideMeSH
Phenylhydrazine monosulfateMeSH
1-Phenylhydrazinebiospider
Fenilidrazinabiospider
Fenylhydrazinebiospider
Hydrazine, phenyl-, hydrochloridebiospider
Hydrazine, phenyl-, hydrochloride (1:1)biospider
Hydrazine, phenyl-, monohydrochloridebiospider
Phenylhydrazin hydrochloridbiospider
Phenylhydrazine HCLbiospider
Phenylhydrazine hydrochloridbiospider
Phenylhydrazine hydrochloride (van)biospider
Phenylhydrazine-HCLbiospider
Phenylhydrazine.cntdot.HCLbiospider
Phenylhydrazine.HCLbiospider
Phenylhydrazinium chloridebiospider
Predicted Properties
PropertyValueSource
Water Solubility64.6 g/LALOGPS
logP0.95ALOGPS
logP1.36ChemAxon
logS-0.22ALOGPS
pKa (Strongest Basic)5.35ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area38.05 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.76 m³·mol⁻¹ChemAxon
Polarizability11.74 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC6H8N2
IUPAC namephenylhydrazine
InChI IdentifierInChI=1S/C6H8N2/c7-8-6-4-2-1-3-5-6/h1-5,8H,7H2
InChI KeyHKOOXMFOFWEVGF-UHFFFAOYSA-N
Isomeric SMILESNNC1=CC=CC=C1
Average Molecular Weight108.1411
Monoisotopic Molecular Weight108.068748266
Classification
Description belongs to the class of organic compounds known as phenylhydrazines. Phenylhydrazines are compounds containing a phenylhydrazide moiety, which consists of a hydrazide substituent attached to a phenyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylhydrazines
Direct ParentPhenylhydrazines
Alternative Parents
Substituents
  • Phenylhydrazine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Hydrazine derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateliquid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting Point19.6 oC
Boiling PointNot Available
Experimental Water Solubility127 mg/mL at 25 oCVALVANI,SC et al. (1981)
Experimental logP1.25HANSCH,C ET AL. (1995)
Experimental pKa5.21
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-7e4a039ac643774eff4eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-5900000000-cdf25c62f80acbfd5ab9JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014l-9000000000-fb55020d3202a0992e0eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-4900000000-c58b776073e02f120c76JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-3900000000-1b3e9a8ecb3130f4a885JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056u-9100000000-36873e8e35cb75411c7aJSpectraViewer
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDC02304
Pubchem Compound ID60962
Pubchem Substance IDNot Available
ChEBI ID27924
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDPHENYLHYDRAZINE
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 / Bioactivities
DescriptorIDDefinitionReference
insectifuge24852 Strictly, a substance intended to kill members of the class Insecta. In common usage, any substance used for preventing, destroying, repelling or controlling insects.DUKE
pesticide25944 Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.DUKE
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).