3-methyl-5-(trifluoromethyl)benzaldehyde

• ChemBase ID: 290144
• Molecular Formular: C9H7F3O
• Molecular Mass: 188.1464896
• Monoisotopic Mass: 188.0448995
• SMILES: O=Cc1cc(C(F)(F)F)cc(C)c1
• Canonical SMILES: O=Cc1cc(C)cc(c1)C(F)(F)F
• InChI: InChI=1S/C9H7F3O/c1-6-2-7(5-13)4-8(3-6)9(10,11)12/h2-5H,1H3
• InChIKey: KFRRYUVXFZQWGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-(trifluoromethyl)benzaldehyde
• IUPAC Traditional name: 3-methyl-5-(trifluoromethyl)benzaldehyde
• Synonyms: 3-methyl-5-(trifluoromethyl)benzaldehyde

Database IDs

• CAS Number: 116070-39-4
• MDL Number: MFCD16652409
• PubChem SID: 180675675
• PubChem CID: 23036229

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.077018
• LogD (pH = 7.4): 3.077018
• Log P: 3.077018
• Molar Refractivity: 43.6569 cm^3
• Polarizability: 15.177156 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%