Tmic
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Record Information
Version1.0
Creation Date2016-05-19 01:31:06 UTC
Update Date2016-11-09 01:09:15 UTC
Accession NumberCHEM003974
Identification
Common NamePhenylhydrazine hydrochloride
ClassSmall Molecule
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 .
Contaminant Sources
  • Clean Air Act Chemicals
  • FooDB Chemicals
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
1-PHENYLHYDRAZINEChEBI
HydrazinobenzeneChEBI
HydrazobenzeneChEBI
MonophenylhydrazineChEBI
PhenyldiazaneChEBI
PhenylhydrazinChEBI
PHNHNH2ChEBI
PhenylhydrazideMeSH
Phenylhydrazine hydrochlorideMeSH
Phenylhydrazine monohydrochlorideMeSH
Phenylhydrazine monosulfateMeSH
Chemical FormulaC6H8N2
Average Molecular Mass108.141 g/mol
Monoisotopic Mass108.069 g/mol
CAS Registry Number59-88-1
IUPAC Namephenylhydrazine
Traditional Namephenylhydrazine
SMILESNNC1=CC=CC=C1
InChI IdentifierInChI=1S/C6H8N2/c7-8-6-4-2-1-3-5-6/h1-5,8H,7H2
InChI KeyHKOOXMFOFWEVGF-UHFFFAOYSA-N
Chemical Taxonomy
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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-7e4a039ac643774eff4eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-5900000000-cdf25c62f80acbfd5ab9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014l-9000000000-fb55020d3202a0992e0eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-4900000000-c58b776073e02f120c76View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-3900000000-1b3e9a8ecb3130f4a885View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056u-9100000000-36873e8e35cb75411c7aView in MoNA
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDFDB005892
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDPHENYLHYDRAZINE
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkPhenylhydrazine
Chemspider IDNot Available
ChEBI ID27924
PubChem Compound ID7516
Kegg Compound IDC02304
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=19627281
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=20585853
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=7144447