4-chlorobenzoyl chloride

• ChemBase ID: 134618
• Molecular Formular: C7H4Cl2O
• Molecular Mass: 176.00471484
• Monoisotopic Mass: 174.96727495
• SMILES: c1cc(ccc1[13C](=O)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1)[13C](=O)Cl
• InChI: InChI=1S/C7H4Cl2O/c8-6-3-1-5(2-4-6)7(9)10/h1-4H/i7+1
• InChIKey: RKIDDEGICSMIJA-CDYZYAPPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chlorobenzoyl chloride
• IUPAC Traditional name: 4-chlorobenzoyl chloride
• Synonyms: 4-Chlorobenzoyl chloride-α-13C; 4-氯苯甲酰氯-α-13C

Database IDs

• CAS Number: 138534-67-5
• MDL Number: MFCD08702819
• PubChem SID: 162228894
• PubChem CID: 71308834

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.768203
• LogD (pH = 7.4): 2.768203
• Log P: 2.768203
• Molar Refractivity: 41.9775 cm^3
• Polarizability: 16.003765 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 11-14 °C(lit.)
• Boiling Point: 102-104 °C/11 mmHg(lit.)
• Density: 1.373 g/mL at 25 °C
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 175.99 by atom % calculation
• Linear Formula: ClC6H413COCl

DETAILS

Sigma Aldrich - 597961

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.