3-bromo-5-(trifluoromethoxy)benzoyl chloride

• ChemBase ID: 296735
• Molecular Formular: C8H3BrClF3O2
• Molecular Mass: 303.4604296
• Monoisotopic Mass: 301.89570368
• SMILES: c1c(cc(cc1OC(F)(F)F)Br)C(=O)Cl
• Canonical SMILES: Brc1cc(cc(c1)C(=O)Cl)OC(F)(F)F
• InChI: InChI=1S/C8H3BrClF3O2/c9-5-1-4(7(10)14)2-6(3-5)15-8(11,12)13/h1-3H
• InChIKey: PRRWHYQCMQADHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-(trifluoromethoxy)benzoyl chloride
• IUPAC Traditional name: 3-bromo-5-(trifluoromethoxy)benzoyl chloride
• Synonyms: 3-Bromo-5-(trifluoromethoxy)benzoyl chloride, JRD; 3-溴-5-(三氟甲氧基)苯甲酰氯, JRD

Database IDs

• MDL Number: MFCD11519379
• PubChem SID: 180682266
• PubChem CID: 54772359

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3640227
• LogD (pH = 7.4): 4.3640227
• Log P: 4.3640227
• Molar Refractivity: 47.8658 cm^3
• Polarizability: 19.459558 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• 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%