2-methoxy-3-(trifluoromethyl)benzaldehyde

• ChemBase ID: 96922
• Molecular Formular: C9H7F3O2
• Molecular Mass: 204.1458896
• Monoisotopic Mass: 204.03981412
• SMILES: O=Cc1c(c(ccc1)C(F)(F)F)OC
• Canonical SMILES: O=Cc1cccc(c1OC)C(F)(F)F
• InChI: InChI=1S/C9H7F3O2/c1-14-8-6(5-13)3-2-4-7(8)9(10,11)12/h2-5H,1H3
• InChIKey: XBRULUWQNDWLMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-3-(trifluoromethyl)benzaldehyde
• IUPAC Traditional name: 2-methoxy-3-(trifluoromethyl)benzaldehyde
• Synonyms: 2-Methoxy-3-(trifluoromethyl)benzaldehyde, JRD; 2-Methoxy-3-(trifluoromethyl)benzaldehyde; 2-甲氧基-3-(三氟甲基)苯甲醛, JRD

Database IDs

• CAS Number: 1000339-54-7
• MDL Number: MFCD08741399
• PubChem SID: 162083566
• PubChem CID: 20111868

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: 16.02224 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 97%