3-chloro-2-fluoro-5-(trifluoromethyl)benzoyl chloride

• ChemBase ID: 7137
• Molecular Formular: C8H2Cl2F4O
• Molecular Mass: 261.0004928
• Monoisotopic Mass: 259.94188292
• SMILES: c1(cc(c(c(c1)C(=O)Cl)F)Cl)C(F)(F)F
• Canonical SMILES: ClC(=O)c1cc(cc(c1F)Cl)C(F)(F)F
• InChI: InChI=1S/C8H2Cl2F4O/c9-5-2-3(8(12,13)14)1-4(6(5)11)7(10)15/h1-2H
• InChIKey: WWXKIEVIKMYSCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-fluoro-5-(trifluoromethyl)benzoyl chloride
• IUPAC Traditional name: 3-chloro-2-fluoro-5-(trifluoromethyl)benzoyl chloride
• Synonyms: 3-Chloro-2-fluoro-5-(trifluoromethyl)-benzoyl chloride; 3-Chloro-5-(chlorocarbonyl)-4-fluorobenzotrifluoride; 3-Chloro-2-fluoro-5-(trifluoromethyl)benzoyl chloride; 3-Chloro-2-fluoro-5-(trifluoromethyl)benzoyl chloride; 3-氯-2-氟-5-(三氟甲基)苯甲酰氯

Database IDs

• CAS Number: 261763-03-5
• MDL Number: MFCD01631511
• PubChem SID: 160970444
• PubChem CID: 2773782

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: 17.431623 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 230°C
• Refractive Index: 1.4870; 1.488

Safety Information

• Storage Warning: CORROSIVE; Corrosive/Moisture Sensitive/Store under Argon; 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: false; 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%