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Benzoyl chloride (CHEM004099)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 01:34:42 UTC
Update Date2016-11-09 01:09:17 UTC
Accession NumberCHEM004099
Identification
Common NameBenzoyl chloride
ClassSmall Molecule
DescriptionAn acyl chloride consisting of benzene in which a hydrogen is replaced by an acyl chloride group. It is an important chemical intermediate for the manufacture of other chemicals, dyes, perfumes, herbicides and pharmaceuticals.
Contaminant Sources
  • Clean Air Act Chemicals
  • HPV EPA Chemicals
  • IARC Carcinogens Group 2A
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
alpha-ChlorobenzaldehydeChEBI
Benzenecarbonyl chlorideChEBI
Benzoic acid chlorideChEBI
a-ChlorobenzaldehydeGenerator
Α-chlorobenzaldehydeGenerator
Benzoate chlorideGenerator
Chemical FormulaC7H5ClO
Average Molecular Mass140.570 g/mol
Monoisotopic Mass140.003 g/mol
CAS Registry Number98-88-4
IUPAC Namebenzoyl chloride
Traditional Namebenzoyl chloride
SMILESClC(=O)C1=CC=CC=C1
InChI IdentifierInChI=1S/C7H5ClO/c8-7(9)6-4-2-1-3-5-6/h1-5H
InChI KeyPASDCCFISLVPSO-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentBenzoic acids and derivatives
Alternative Parents
Substituents
  • Benzoic acid or derivatives
  • Benzoyl
  • Acyl halide
  • Acyl chloride
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organochloride
  • Organohalogen 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 Solubility0.54 g/LALOGPS
logP1.82ALOGPS
logP2.16ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)-9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity37.17 m³·mol⁻¹ChemAxon
Polarizability13.13 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSsplash10-0a4l-4900000000-03558d710c07430b038bView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-44830e69555ae84ca390View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0900000000-b2633f85a4c2dbaa1216View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-3900000000-9c9434d9224a7f05dfd3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-a9b3791d44885d9ad2cfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-cdad4160a5672a0bc757View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-0900000000-9f66e7ccfbcf7ef1a2faView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-b48c4f90c54a0083bedcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-0900000000-dff5f1ce470b650f1c18View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9200000000-2cb2431010779306c7d6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-bb57b9ccee4a61443377View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-9200000000-5008368e887753e33f54View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9200000000-64e426833c4129b2659eView 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 IDHMDB0249038
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDC00038199
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkBenzoyl_chloride
Chemspider ID7134
ChEBI ID82275
PubChem Compound ID7412
Kegg Compound IDC19168
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=10476457
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=1069541
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=12371201
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=14833424
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=19697904
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=24471690
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=30372914
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=3820773
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=533824
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=6957389
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=7327367
12. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26.