2,6-dichlorobenzoyl chloride

• ChemBase ID: 85524
• Molecular Formular: C7H3Cl3O
• Molecular Mass: 209.45712
• Monoisotopic Mass: 207.92494776
• SMILES: O=C(c1c(cccc1Cl)Cl)Cl
• Canonical SMILES: ClC(=O)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C7H3Cl3O/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H
• InChIKey: JBLIDPPHFGWTKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichlorobenzoyl chloride
• IUPAC Traditional name: 2,6-dichlorobenzoyl chloride
• Synonyms: 2,6-Dichlorobenzoyl chloride; 2,6-Dichlorobenzoyl chloride; 2,6-二氯苯甲酰氯

Database IDs

• CAS Number: 4659-45-4
• EC Number: 225-102-4
• MDL Number: MFCD00000662
• Beilstein Number: 639531
• PubChem SID: 162072640; 24851277; 24861822
• PubChem CID: 78392

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: 17.990595 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 15-17 °C; 15-18°C
• Boiling Point: 130-132°C/15mm; 130-132°C/15mm; 142-143 °C/21 mmHg(lit.)
• Flash Point: >110°C; >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.462 g/mL at 20 °C; 1.462 g/mL at 25 °C(lit.); 1.463
• Refractive Index: 1.5600; n20/D 1.560; n20/D 1.560(lit.)

Safety Information

• Storage Warning: Corrosive; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 26-27-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 否
• 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: 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (GC); 98%; 99%
• Grade: purum
• Linear Formula: Cl2C6H3COCl

DETAILS

Sigma Aldrich - 187518

Packaging
10, 50 g in glass bottle