3-methoxy-5-(trifluoromethyl)benzaldehyde

• ChemBase ID: 100724
• Molecular Formular: C9H7F3O2
• Molecular Mass: 204.1458896
• Monoisotopic Mass: 204.03981412
• SMILES: O=Cc1cc(cc(c1)C(F)(F)F)OC
• Canonical SMILES: COc1cc(C=O)cc(c1)C(F)(F)F
• InChI: InChI=1S/C9H7F3O2/c1-14-8-3-6(5-13)2-7(4-8)9(10,11)12/h2-5H,1H3
• InChIKey: GAHAVZIKRCECQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-5-(trifluoromethyl)benzaldehyde
• IUPAC Traditional name: 3-methoxy-5-(trifluoromethyl)benzaldehyde
• Synonyms: 3-Formyl-5-methoxybenzotrifluoride; 3-Formyl-5-(trifluoromethyl)anisole; 3-Methoxy-5-(trifluoromethyl)benzaldehyde 98%

Database IDs

• MDL Number: MFCD08458144
• PubChem SID: 162087360
• PubChem CID: 21398997

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4059253
• LogD (pH = 7.4): 2.4059253
• Log P: 2.4059253
• Molar Refractivity: 45.0789 cm^3
• Polarizability: 16.019901 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Air Sensitive/Store under Argon