4-Nitrobenzylbromide (CHEM020472)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 07:08:15 UTC
Update Date2016-11-09 01:16:12 UTC
Accession NumberCHEM020472
Identification
Common Name4-Nitrobenzylbromide
ClassSmall Molecule
DescriptionA C-nitro compound that consists of nitrobenzene bearing a bromomethyl substituent at the para-position.
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
4-(Bromomethyl)nitrobenzeneChEBI
alpha-Bromo-4-nitrotolueneChEBI
alpha-Bromo-p-nitrotolueneChEBI
alpha-BromoparanitrotolueneChEBI
Nitrobenzyl bromideChEBI
p-(Bromomethyl)nitrobenzeneChEBI
p-Nitrobenzyl bromideChEBI
a-Bromo-4-nitrotolueneGenerator
Α-bromo-4-nitrotolueneGenerator
a-Bromo-p-nitrotolueneGenerator
Α-bromo-p-nitrotolueneGenerator
a-BromoparanitrotolueneGenerator
Α-bromoparanitrotolueneGenerator
4-Nitrobenzyl bromideMeSH
Chemical FormulaC7H6BrNO2
Average Molecular Mass216.034 g/mol
Monoisotopic Mass214.958 g/mol
CAS Registry Number100-11-8
IUPAC Name1-(bromomethyl)-4-nitrobenzene
Traditional Namenitrobenzyl bromide
SMILESBrCC1=CC=C(C=C1)N(=O)=O
InChI IdentifierInChI=1S/C7H6BrNO2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H,5H2
InChI KeyVOLRSQPSJGXRNJ-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
  • Benzyl halide
  • Benzyl bromide
  • C-nitro compound
  • Organic nitro compound
  • Organic oxoazanium
  • Allyl-type 1,3-dipolar organic compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Alkyl bromide
  • Hydrocarbon derivative
  • Organic oxide
  • Organonitrogen compound
  • Organobromide
  • Organopnictogen compound
  • Organohalogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Alkyl halide
  • 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 Solubility0.063 g/LALOGPS
logP2.67ALOGPS
logP2.69ChemAxon
logS-3.5ALOGPS
pKa (Strongest Basic)-9.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area45.82 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity46.23 m³·mol⁻¹ChemAxon
Polarizability16.53 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0090000000-3d620e35ec7e1c21ee38Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0490000000-07eae45080e89bb79d59Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aor-1960000000-8e85e052306326f53c60Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0090000000-31ff6ec08ea996bc75e0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0190000000-42afca6d29f2e1e9f3d2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0imi-4980000000-749e7d2ab6946501095bSpectrum
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 IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID62822
PubChem Compound ID66011
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=14505719
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=19739607
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=19928804
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=20092329
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=20940038
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=2282796
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=29079364
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=6530466
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=7190617
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=9565311