(1,2,3,4,5,6-13C6)benzoyl chloride

• ChemBase ID: 161308
• Molecular Formular: C7H5ClO
• Molecular Mass: 147.51558387
• Monoisotopic Mass: 147.02637633
• SMILES: [13cH]1[13cH][13cH][13cH][13c]([13cH]1)[13C](=O)Cl
• Canonical SMILES: Cl[13C](=O)[13c]1[13cH][13cH][13cH][13cH][13cH]1
• InChI: InChI=1S/C7H5ClO/c8-7(9)6-4-2-1-3-5-6/h1-5H/i1+1,2+1,3+1,4+1,5+1,6+1,7+1
• InChIKey: PASDCCFISLVPSO-BNUYUSEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2,3,4,5,6-^1^3C₆)benzoyl chloride
• IUPAC Traditional name: (1,2,3,4,5,6-^1^3C₆)benzoyl chloride
• Synonyms: α-Chlorobenzaldehyde-13C7; Benzenecarbonyl-13C7 Chloride; Benzoic Acid-13C7 Chloride; Phenylcarbonyl-13C7 Chloride; Benzoyl Chloride-13C7

Database IDs

• PubChem SID: 162255443
• PubChem CID: 71313716

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1641583
• LogD (pH = 7.4): 2.1641583
• Log P: 2.1641583
• Molar Refractivity: 37.1727 cm^3
• Polarizability: 14.077384 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B209552

Labelled Benzoyl Chloride. Used in the manufacturing of dye intermediates.