2-chloro-5-(trifluoromethyl)benzoyl chloride

• ChemBase ID: 7583
• Molecular Formular: C8H3Cl2F3O
• Molecular Mass: 243.0100296
• Monoisotopic Mass: 241.95130474
• SMILES: c1(ccc(c(c1)C(=O)Cl)Cl)C(F)(F)F
• Canonical SMILES: ClC(=O)c1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C8H3Cl2F3O/c9-6-2-1-4(8(11,12)13)3-5(6)7(10)14/h1-3H
• InChIKey: FRARPACTAFPNNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 657-05-6
• EC Number: 000-000-0
• MDL Number: MFCD01631634
• Beilstein Number: 1878576
• PubChem SID: 160970890
• PubChem CID: 2778106

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: 17.470654 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 59-61°C/1mm; 59-61°C/1mm
• Refractive Index: 1.497; 1.4970

Safety Information

• Storage Warning: Corrosive; Moisture Sensitive; MOISTURE SENSITIVE, CORROSIVE
• 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%