2-chloro-6-(trifluoromethyl)benzoyl chloride

• ChemBase ID: 296599
• Molecular Formular: C8H3Cl2F3O
• Molecular Mass: 243.0100296
• Monoisotopic Mass: 241.95130474
• SMILES: c1cc(c(c(c1)Cl)C(=O)Cl)C(F)(F)F
• Canonical SMILES: ClC(=O)c1c(Cl)cccc1C(F)(F)F
• InChI: InChI=1S/C8H3Cl2F3O/c9-5-3-1-2-4(8(11,12)13)6(5)7(10)14/h1-3H
• InChIKey: ZGPUACVHATTXEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(trifluoromethyl)benzoyl chloride
• IUPAC Traditional name: 2-chloro-6-(trifluoromethyl)benzoyl chloride
• Synonyms: 2-Chloro-6-(trifluoromethyl)benzoyl chloride; 2-氯-6-(三氟甲基)苯甲酰氯,JRD

Database IDs

• CAS Number: 916420-44-5
• MDL Number: MFCD09025361
• PubChem SID: 180682130
• PubChem CID: 46737493

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6460516
• LogD (pH = 7.4): 3.6460516
• Log P: 3.6460516
• Molar Refractivity: 47.9512 cm^3
• Polarizability: 17.47314 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P280-P305+P351+P338-P309-P310

Product Information

• Purity: 97%