(1-13C)benzoyl chloride

• ChemBase ID: 136515
• Molecular Formular: C7H5ClO
• Molecular Mass: 141.55965484
• Monoisotopic Mass: 141.0062473
• SMILES: c1cc[13c](cc1)C(=O)Cl
• Canonical SMILES: ClC(=O)[13c]1ccccc1
• InChI: InChI=1S/C7H5ClO/c8-7(9)6-4-2-1-3-5-6/h1-5H/i6+1
• InChIKey: PASDCCFISLVPSO-PTQBSOBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-^1^3C)benzoyl chloride
• IUPAC Traditional name: (1-^1^3C)benzoyl chloride
• Synonyms: Benzoyl chloride (phenyl-1-13C)

Database IDs

• MDL Number: MFCD20257117
• PubChem SID: 162230785
• PubChem CID: 71309876

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

• Boiling Point: 198 °C(lit.)
• Flash Point: 161.6 °F; 72 °C
• Density: 1.219 g/mL at 25 °C(lit.)
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 1736
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 20/21/22-34-43
• Safety Statements: 26-36/37/39-45
• 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 141.55 by atom % calculation
• Empirical Formula (Hill Notation): 13CC6H5ClO

DETAILS

Sigma Aldrich - 694282

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.