GERANYL BENZOATE (CHEM005825)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:06:55 UTC
Update Date2016-11-09 01:09:37 UTC
Accession NumberCHEM005825
Identification
Common NameGERANYL BENZOATE
ClassSmall Molecule
DescriptionA C-nitro compound that is nitrobenzene in which one of the ortho- hydrogens has been replced by chlorine.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • HPV EPA Chemicals
  • OECD HPV Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
1-Nitro-2-chlorobenzeneChEBI
2-Chloro-1-nitrobenzeneChEBI
2-ChloronitrobenzeneChEBI
2-NitrochlorobenzeneChEBI
O-ChloronitrobenzeneChEBI
O-NitrochlorobenzeneChEBI
ONCBChEBI
Ortho-chloronitrobenzeneChEBI
Ortho-nitrochlorobenzeneChEBI
1-ChloronitrobenzeneMeSH
3-ChloronitrobenzeneMeSH
5-ChloronitrobenzeneMeSH
ChloronitrobenzeneMeSH
m-ChloronitrobenzeneMeSH
TerrafunMeSH
1-chloro-2-NitrobenzeneKEGG
Chemical FormulaC6H4ClNO2
Average Molecular Mass157.550 g/mol
Monoisotopic Mass156.993 g/mol
CAS Registry Number94-48-4
IUPAC Name1-chloro-2-nitrobenzene
Traditional Nameo-chloronitrobenzene
SMILES[O-][N+](=O)C1=CC=CC=C1Cl
InChI IdentifierInChI=1S/C6H4ClNO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H
InChI KeyBFCFYVKQTRLZHA-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNitrobenzenes
Direct ParentNitrobenzenes
Alternative Parents
Substituents
  • Nitrobenzene
  • Nitroaromatic compound
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • C-nitro compound
  • Organic nitro compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic oxoazanium
  • Organic nitrogen compound
  • Organochloride
  • Organohalogen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • 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 Solubility0.24 g/LALOGPS
logP2.48ALOGPS
logP2.52ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)-8.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.14 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity37.18 m³·mol⁻¹ChemAxon
Polarizability13.36 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0adj-9200000000-ebfcd9cd1cff5ab19791Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-a75c77313115b8d9b7e2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0900000000-7a46a7b7a71cbc8b95f2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4j-4900000000-f4dcc21a1e53d71bbdc4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-cfbc15f34c6ae480f604Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0900000000-e7ddde4b8b766ab1fa2bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056s-3900000000-f3c4167a79b5d66dae7cSpectrum
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 IDHMDB0245074
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDCPD-18106
METLIN IDNot Available
PDB IDNot Available
Wikipedia Link2-Nitrochlorobenzene
Chemspider ID13853953
ChEBI ID34270
PubChem Compound ID6945
Kegg Compound IDC14407
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=11823201
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=27406223
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=28841432
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=29175585
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=9097109
6.