4-(dichloromethyl)benzoyl chloride

• ChemBase ID: 139156
• Molecular Formular: C8H5Cl3O
• Molecular Mass: 223.4837
• Monoisotopic Mass: 221.94059782
• SMILES: c1cc(ccc1C(Cl)Cl)C(=O)Cl
• Canonical SMILES: ClC(c1ccc(cc1)C(=O)Cl)Cl
• InChI: InChI=1S/C8H5Cl3O/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4,7H
• InChIKey: WZAMWGWVEFRVRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dichloromethyl)benzoyl chloride
• IUPAC Traditional name: 4-(dichloromethyl)benzoyl chloride
• Synonyms: 4-(Dichloromethyl)benzoyl chloride; 4-(二氯甲基)苯甲酰氯

Database IDs

• CAS Number: 36747-64-5
• MDL Number: MFCD06798055
• PubChem SID: 162233404; 24880472
• PubChem CID: 11106977

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4201007
• LogD (pH = 7.4): 3.4201007
• Log P: 3.4201007
• Molar Refractivity: 52.0937 cm^3
• Polarizability: 19.685581 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50-55 °C(lit.)
• Flash Point: >110 °C; >230 °F

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 3

Product Information

• Purity: 95%
• Linear Formula: Cl2CHC6H4C(O)Cl