4-(hydroxymethyl)-3-methyl-5-(trifluoromethyl)benzoyl chloride

• ChemBase ID: 297331
• Molecular Formular: C10H8ClF3O2
• Molecular Mass: 252.6175296
• Monoisotopic Mass: 252.01649184
• SMILES: C(c1cc(cc(c1CO)C)C(=O)Cl)(F)(F)F
• Canonical SMILES: OCc1c(C)cc(cc1C(F)(F)F)C(=O)Cl
• InChI: InChI=1S/C10H8ClF3O2/c1-5-2-6(9(11)16)3-8(7(5)4-15)10(12,13)14/h2-3,15H,4H2,1H3
• InChIKey: MXDGUPGBBIADOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-3-methyl-5-(trifluoromethyl)benzoyl chloride
• IUPAC Traditional name: 4-(hydroxymethyl)-3-methyl-5-(trifluoromethyl)benzoyl chloride
• Synonyms: 4-Methoxy-3-methyl-5-(trifluoromethyl)benzoyl chloride

Database IDs

• MDL Number: MFCD22682812
• PubChem SID: 180682862
• PubChem CID: 73995182

CALCULATED PROPERTIES

• Acid pKa: 14.599305
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7880785
• LogD (pH = 7.4): 2.7880785
• Log P: 2.7880785
• Molar Refractivity: 55.0035 cm^3
• Polarizability: 19.66935 Å^3
• Polar Surface Area: 37.3 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: 20-23-26-36/37/39-45-60
• 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%