2-methyl-5-(trifluoromethyl)benzoyl chloride

• ChemBase ID: 93223
• Molecular Formular: C9H6ClF3O
• Molecular Mass: 222.5915496
• Monoisotopic Mass: 222.00592715
• SMILES: ClC(=O)c1c(ccc(c1)C(F)(F)F)C
• Canonical SMILES: ClC(=O)c1cc(ccc1C)C(F)(F)F
• InChI: InChI=1S/C9H6ClF3O/c1-5-2-3-6(9(11,12)13)4-7(5)8(10)14/h2-4H,1H3
• InChIKey: MXPJWWPYMSWHBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(trifluoromethyl)benzoyl chloride
• IUPAC Traditional name: 2-methyl-5-(trifluoromethyl)benzoyl chloride
• Synonyms: 2-Methyl-5-(trifluoromethyl)benzoyl chloride

Database IDs

• MDL Number: MFCD01631599
• PubChem SID: 162079908
• PubChem CID: 2775604

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5554283
• LogD (pH = 7.4): 3.5554283
• Log P: 3.5554283
• Molar Refractivity: 48.1876 cm^3
• Polarizability: 17.160517 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive