4-methoxy-3-(trifluoromethyl)benzoyl chloride

• ChemBase ID: 6684
• Molecular Formular: C9H6ClF3O2
• Molecular Mass: 238.5909496
• Monoisotopic Mass: 238.00084177
• SMILES: c1c(c(cc(c1)C(=O)Cl)C(F)(F)F)OC
• Canonical SMILES: COc1ccc(cc1C(F)(F)F)C(=O)Cl
• InChI: InChI=1S/C9H6ClF3O2/c1-15-7-3-2-5(8(10)14)4-6(7)9(11,12)13/h2-4H,1H3
• InChIKey: PBKYPTQBAQQVPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-(trifluoromethyl)benzoyl chloride
• IUPAC Traditional name: 4-methoxy-3-(trifluoromethyl)benzoyl chloride
• Synonyms: 5-(Chlorocarbonyl)-2-methoxybenzotrifluoride; 4-Methoxy-3-(trifluoromethyl)benzoyl chloride; 3-Trifluoromethyl-p-anisoyl chloride; 4-Methoxy-3-(trifluoromethyl)benzoyl chloride; 4-甲氧基-3-三氟甲基氯苄

Database IDs

• CAS Number: 98187-18-9
• EC Number: 000-000-0
• MDL Number: MFCD01631576
• PubChem SID: 160969991
• PubChem CID: 2775298

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8843355
• LogD (pH = 7.4): 2.8843355
• Log P: 2.8843355
• Molar Refractivity: 49.6096 cm^3
• Polarizability: 18.008125 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.515; 1.5150

Safety Information

• Storage Warning: Corrosive/Store under Argon; 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%