4-(chloromethyl)benzoyl chloride

• ChemBase ID: 145095
• Molecular Formular: C8H6Cl2O
• Molecular Mass: 189.03864
• Monoisotopic Mass: 187.97957017
• SMILES: c1cc(ccc1CCl)C(=O)Cl
• Canonical SMILES: ClCc1ccc(cc1)C(=O)Cl
• InChI: InChI=1S/C8H6Cl2O/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2
• InChIKey: RCOVTJVRTZGSBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)benzoyl chloride
• IUPAC Traditional name: 4-(chloromethyl)benzoyl chloride
• Synonyms: 4-(Chloromethyl)benzoyl chloride; 4-(chloromethyl)benzoyl chloride; 4-(氯甲基)苯甲酰氯

Database IDs

• CAS Number: 876-08-4
• EC Number: 212-881-0
• MDL Number: MFCD00053224
• PubChem SID: 162239305; 24856399
• PubChem CID: 70136

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: 17.776148 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30-32 °C(lit.)
• Boiling Point: 126-128 °C/6 mmHg(lit.)
• Flash Point: 199.4 °F; 93 °C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34-36/37
• Safety Statements: 23-26-27-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H335
• GHS Precautionary statements: 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 3261 8/PG 2

Product Information

• Purity: 97%
• Linear Formula: ClCH2C6H4COCl

DETAILS

Sigma Aldrich - 270784

Application
Building block in a microwave-assisted, solid-phase synthesis of imatinib, an anticancer agent.1
Packaging
5 g in glass bottle