3-(chloromethyl)benzoyl chloride

• ChemBase ID: 53950
• Molecular Formular: C8H6Cl2O
• Molecular Mass: 189.03864
• Monoisotopic Mass: 187.97957017
• SMILES: c1ccc(cc1CCl)C(=O)Cl
• Canonical SMILES: ClCc1cccc(c1)C(=O)Cl
• InChI: InChI=1S/C8H6Cl2O/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,5H2
• InChIKey: YCAIYRWHKSJKEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)benzoyl chloride
• IUPAC Traditional name: 3-(chloromethyl)benzoyl chloride
• Synonyms: 3-Chloromethyl-benzoyl chloride; 3-Chloromethyl benzoyl chloride; alpha-Chloro-m-toluoyl chloride; 3-(Chloromethyl)benzoyl chloride; 3-(Chloromethyl)benzoyl chloride; 3-(氯甲基)苯甲酰氯

Database IDs

• CAS Number: 63024-77-1
• EC Number: 263-799-7
• MDL Number: MFCD00000682
• Beilstein Number: 2436228
• PubChem SID: 24855988; 162058713
• PubChem CID: 2733324

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7514005
• LogD (pH = 7.4): 2.7514005
• Log P: 2.7514005
• Molar Refractivity: 47.0396 cm^3
• Polarizability: 17.776205 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 149-150 °C/20 mmHg(lit.); 149-150°C/20mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.33 g/mL at 25 °C(lit.); 1.330
• Refractive Index: 1.5748; n20/D 1.5748(lit.)

Safety Information

• Storage Warning: IRRITANT; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34; 34-37
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318-H335
• 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

Product Information

• Purity: 95+%; 97%; 98%
• Linear Formula: ClCH2C6H4COCl

DETAILS

Sigma Aldrich - 263664

Packaging
5 g in glass bottle
Application
Used to prepare water-soluble, solution-stable, bioactive prodrugs.1