3,4-dichlorobenzoyl chloride

• ChemBase ID: 145530
• Molecular Formular: C7H3Cl3O
• Molecular Mass: 209.45712
• Monoisotopic Mass: 207.92494776
• SMILES: c1cc(c(cc1C(=O)Cl)Cl)Cl
• Canonical SMILES: ClC(=O)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C7H3Cl3O/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H
• InChIKey: VTXNOVCTHUBABW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dichlorobenzoyl chloride
• IUPAC Traditional name: 3,4-dichlorobenzoyl chloride
• Synonyms: 3,4-Dichlorobenzoyl chloride; 3,4-dichlorobenzoyl chloride; 3,4-二氯苯甲酰氯

Database IDs

• CAS Number: 3024-72-4
• EC Number: 221-177-2
• MDL Number: MFCD00000672
• Beilstein Number: 607485
• PubChem SID: 162239735; 24847052
• PubChem CID: 76403

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: 17.987118 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30 - 33°C; 30-33 °C; 30-33 °C(lit.); 30-34°C
• Boiling Point: 242 °C(lit.); 242°C
• Flash Point: 142 °C; 142°C(287°F); 287.6 °F
• Hydrophobicity(logP): 2.872

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 26-27-28-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: ≥97.0% (T); 95%; 97%
• Grade: purum
• Linear Formula: Cl2C6H3COCl

DETAILS

Sigma Aldrich - 111945

Packaging
25, 100 g in glass bottle