2,4-dichlorobenzoyl chloride

• ChemBase ID: 73975
• Molecular Formular: C7H3Cl3O
• Molecular Mass: 209.45712
• Monoisotopic Mass: 207.92494776
• SMILES: ClC(=O)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)C(=O)Cl
• InChI: InChI=1S/C7H3Cl3O/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H
• InChIKey: CEOCVKWBUWKBKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichlorobenzoyl chloride
• IUPAC Traditional name: 2,4-dichlorobenzoyl chloride
• Synonyms: 2,4-Dichlorobenzoyl chloride; 2,4-Dichlorobenzoyl chloride; 2,4-dichlorobenzene-1-carbonyl chloride; 2,4-二氯苯甲酰氯

Database IDs

• CAS Number: 89-75-8
• EC Number: 201-936-4
• MDL Number: MFCD00000661
• Beilstein Number: 608324; 608234
• PubChem SID: 24847051; 162038894; 24861820
• PubChem CID: 66645

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3722477
• LogD (pH = 7.4): 3.3722477
• Log P: 3.3722477
• Molar Refractivity: 46.7823 cm^3
• Polarizability: 17.978277 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16-18 °C(lit.); 16-18°C; 16-20°C
• Boiling Point: 150 °C/34 mmHg(lit.); 150°C/34mm; 150°C/34mm
• Flash Point: 137 °C; 137°C(278°F); 278.6 °F
• Density: 1.494; 1.494 g/mL at 25 °C(lit.); 1.497
• Refractive Index: 1.5930; n20/D 1.592(lit.); n20/D 1.593

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive; Moisture Sensitive
• RTECS: DM6636733
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34; 34-36/37
• Safety Statements: 26-27-36/37/39-45; 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: ≥97.0% (GC); 97%; 98%
• Grade: purum
• Linear Formula: Cl2C6H3COCl

DETAILS

Sigma Aldrich - 111937

Packaging
5, 100 g in glass bottle