2-methoxy-4-(trifluoromethyl)benzaldehyde

• ChemBase ID: 97472
• Molecular Formular: C9H7F3O2
• Molecular Mass: 204.1458896
• Monoisotopic Mass: 204.03981412
• SMILES: O=Cc1c(cc(cc1)C(F)(F)F)OC
• Canonical SMILES: COc1cc(ccc1C=O)C(F)(F)F
• InChI: InChI=1S/C9H7F3O2/c1-14-8-4-7(9(10,11)12)3-2-6(8)5-13/h2-5H,1H3
• InChIKey: KKESHHUPAFNMPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-(trifluoromethyl)benzaldehyde
• IUPAC Traditional name: 2-methoxy-4-(trifluoromethyl)benzaldehyde
• Synonyms: 2-Methoxy-4-(trifluoromethyl)benzaldehyde; 2-Methoxy-4-(trifluoromethyl)benzaldehyde 99%; 2-METHOXY-4-(TRIFLUOROMETHYL)BENZALDEHYDE; 2-甲氧基-4-(三氟甲氧)苯甲醛

Database IDs

• CAS Number: 132927-09-4
• MDL Number: MFCD04115975
• PubChem SID: 162084079
• PubChem CID: 4984704

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: 16.021433 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51-55°C

Safety Information

• Storage Warning: Air Sensitive; Irritant/Air Sensitive/Store under Argon
• 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: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%