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

• ChemBase ID: 135067
• Molecular Formular: C7H5ClO
• Molecular Mass: 146.52292903
• Monoisotopic Mass: 146.02302149
• SMILES: [13cH]1[13cH][13cH][13c]([13cH][13cH]1)C(=O)Cl
• Canonical SMILES: ClC(=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
• InChIKey: PASDCCFISLVPSO-IDEBNGHGSA-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: Benzoyl chloride-(ring-13C6); 苯甲酰氯-环-13C6

Database IDs

• CAS Number: 266308-67-2
• MDL Number: MFCD01075503
• PubChem SID: 162229342
• PubChem CID: 10261219

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

PROPERTIES

Physical Property

• Melting Point: -1 °C(lit.)
• Boiling Point: 198 °C(lit.)
• Flash Point: 161.6 °F; 72 °C
• Density: 1.262 g/mL at 25 °C
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 1736
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H314-H317-H332
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• RID/ADR: UN 1736 8/PG 2

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 146.46 by atom % calculation
• Linear Formula: 13C6H5COCl

DETAILS

Sigma Aldrich - 604186

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.