3-chloro-2-fluoro-6-(trifluoromethyl)benzoyl chloride

• ChemBase ID: 93076
• Molecular Formular: C8H2Cl2F4O
• Molecular Mass: 261.0004928
• Monoisotopic Mass: 259.94188292
• SMILES: ClC(=O)c1c(c(ccc1C(F)(F)F)Cl)F
• Canonical SMILES: ClC(=O)c1c(F)c(Cl)ccc1C(F)(F)F
• InChI: InChI=1S/C8H2Cl2F4O/c9-4-2-1-3(8(12,13)14)5(6(4)11)7(10)15/h1-2H
• InChIKey: QRJJXSXDJDIRPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-fluoro-6-(trifluoromethyl)benzoyl chloride
• IUPAC Traditional name: 3-chloro-2-fluoro-6-(trifluoromethyl)benzoyl chloride
• Synonyms: 3-Chloro-2-fluoro-6-(trifluoromethyl)benzoyl chloride; 3-Chloro-2-fluoro-6-(trifluoromethyl)benzoyl chloride; 3-氯-2-氟-6-(三氟甲基)苯甲酰氯

Database IDs

• CAS Number: 186517-45-3
• EC Number: 000-000-0
• MDL Number: MFCD01631344
• PubChem SID: 162079772
• PubChem CID: 2773784

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7887535
• LogD (pH = 7.4): 3.7887535
• Log P: 3.7887535
• Molar Refractivity: 48.1676 cm^3
• Polarizability: 17.431383 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.475; 1.4750

Safety Information

• Storage Warning: Corrosive; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%