4-chlorobenzoyl chloride

• ChemBase ID: 77878
• Molecular Formular: C7H4Cl2O
• Molecular Mass: 175.01206
• Monoisotopic Mass: 173.96392011
• SMILES: O=C(c1ccc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)Cl
• InChI: InChI=1S/C7H4Cl2O/c8-6-3-1-5(2-4-6)7(9)10/h1-4H
• InChIKey: RKIDDEGICSMIJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chlorobenzoyl chloride
• IUPAC Traditional name: 4-chlorobenzoyl chloride; benzoyl chloride, 4-chloro-
• Synonyms: 4-Chlorobenzoyl chloride; 4-Chlorobenzoyl chloride; 4-氯苯甲酰氯

Database IDs

• CAS Number: 122-01-0
• EC Number: 204-515-3
• MDL Number: MFCD00000686
• Beilstein Number: 471606
• PubChem SID: 24847048; 162042721; 24863295
• PubChem CID: 8501

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.); 11-14°C; 12 - 14°C; 12-14°C
• Boiling Point: 102-104 °C/11 mmHg(lit.); 221-222°C; 221-222°C
• Flash Point: 105 °C; 105°C; 105°C(221°F); 221 °F
• Density: 1.365 g/mL at 20 °C(lit.); 1.377
• Refractive Index: 1.578; 1.5780; n20/D 1.578(lit.); n20/D 1.579
• Hydrophobicity(logP): 2.279

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Moisture Sensitive/Store under Argon; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3094
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34; 34-36/37
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H318; H314-H335
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: ≥98.0% (GC); ≥99.0% (GC); 95%; 98%; 99%
• Grade: puriss.; purum
• Linear Formula: ClC6H4COCl

DETAILS

Sigma Aldrich - 111902

Packaging
5, 100, 500 g in glass bottle

Sigma Aldrich - 374288

Packaging
2 L in glass bottle
25 mL in glass bottle