2-(chloromethyl)benzoyl chloride

• ChemBase ID: 52973
• Molecular Formular: C8H6Cl2O
• Molecular Mass: 189.03864
• Monoisotopic Mass: 187.97957017
• SMILES: c1(ccccc1CCl)C(=O)Cl
• Canonical SMILES: ClCc1ccccc1C(=O)Cl
• InChI: InChI=1S/C8H6Cl2O/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4H,5H2
• InChIKey: TXZFBHYDQGYOIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)benzoyl chloride
• IUPAC Traditional name: 2-(chloromethyl)benzoyl chloride
• Synonyms: 2-(Chloromethyl)benzoyl chloride; α-Chloro-o-toluoyl chloride; 2-(Chloromethyl)benzoyl chloride

Database IDs

• CAS Number: 42908-86-1
• EC Number: 255-998-2
• MDL Number: MFCD00152348
• Beilstein Number: 1940781
• PubChem SID: 162057736
• PubChem CID: 3016395

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: 17.77662 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 22-23-34-40
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314-H331-H351
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P310

Product Information

• Purity: ≥96.0% (GC); 95%; 96.0-104.0% (T)
• Empirical Formula (Hill Notation): C8H6Cl2O