3-chlorobenzoyl chloride

• ChemBase ID: 89063
• Molecular Formular: C7H4Cl2O
• Molecular Mass: 175.01206
• Monoisotopic Mass: 173.96392011
• SMILES: Clc1cccc(c1)C(=O)Cl
• Canonical SMILES: Clc1cccc(c1)C(=O)Cl
• InChI: InChI=1S/C7H4Cl2O/c8-6-3-1-2-5(4-6)7(9)10/h1-4H
• InChIKey: WHIHIKVIWVIIER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chlorobenzoyl chloride
• IUPAC Traditional name: M-chlorobenzoylchloride
• Synonyms: 3-Chlorobenzoyl chloride 99%; m-Chlorobenzoyl chloride; 3-Chlorobenzoyl chloride; 3-氯苯甲酰氯

Database IDs

• CAS Number: 618-46-2
• EC Number: 210-552-6
• MDL Number: MFCD00000671
• Beilstein Number: 386256
• PubChem SID: 162075949; 24892516; 24854240
• PubChem CID: 69252

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: 16.000242 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 224-225°C; 224-225°C; 225 °C(lit.)
• Flash Point: 113 °C; 113°C; 117°C(242°F); 235.4 °F
• Density: 1.367 g/mL at 20 °C(lit.); 1.368
• Refractive Index: 1.5690; n20/D 1.569; n20/D 1.569(lit.)

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Irritant/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: ≥97.0% (HPLC); 97%
• Grade: purum
• Linear Formula: ClC6H4COCl

DETAILS

Sigma Aldrich - C26801

Packaging
25, 100 g in glass bottle