4-methoxy-3-(trifluoromethyl)benzaldehyde

• ChemBase ID: 94804
• Molecular Formular: C9H7F3O2
• Molecular Mass: 204.1458896
• Monoisotopic Mass: 204.03981412
• SMILES: O(c1c(cc(cc1)C=O)C(F)(F)F)C
• Canonical SMILES: COc1ccc(cc1C(F)(F)F)C=O
• InChI: InChI=1S/C9H7F3O2/c1-14-8-3-2-6(5-13)4-7(8)9(10,11)12/h2-5H,1H3
• InChIKey: UMZQFCFPWAFMRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-(trifluoromethyl)benzaldehyde
• IUPAC Traditional name: 4-methoxy-3-(trifluoromethyl)benzaldehyde
• Synonyms: 4-Methoxy-3-(trifluoromethyl)benzaldehyde; 4-Methoxy-3-(trifluoromethyl)benzaldehyde; 4-甲氧基-3-三氟甲基苯甲醛

Database IDs

• CAS Number: 50823-87-5
• MDL Number: MFCD01091012
• PubChem SID: 162081458
• PubChem CID: 2775291

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: 16.020037 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37-40°C; 38-40°C

Safety Information

• Storage Warning: Air Sensitive; Irritant/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: 98%