2-methyl-3-(trifluoromethyl)benzaldehyde

• ChemBase ID: 296336
• Molecular Formular: C9H7F3O
• Molecular Mass: 188.1464896
• Monoisotopic Mass: 188.0448995
• SMILES: Cc1c(cccc1C(F)(F)F)C=O
• Canonical SMILES: O=Cc1cccc(c1C)C(F)(F)F
• InChI: InChI=1S/C9H7F3O/c1-6-7(5-13)3-2-4-8(6)9(10,11)12/h2-5H,1H3
• InChIKey: CUQHTBQRXZCFTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-(trifluoromethyl)benzaldehyde
• IUPAC Traditional name: 2-methyl-3-(trifluoromethyl)benzaldehyde
• Synonyms: 2-Methyl-3-(trifluoromethyl)benzaldehyde; 2-甲基-3-(三氟甲基)苯甲醛

Database IDs

• CAS Number: 878001-20-8
• EC Number: None
• MDL Number: MFCD04116032
• PubChem SID: 180681867
• PubChem CID: 3719148

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: 15.178516 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%