4-methoxy-3-(trifluoromethyl)benzonitrile

• ChemBase ID: 6683
• Molecular Formular: C9H6F3NO
• Molecular Mass: 201.1452496
• Monoisotopic Mass: 201.04014848
• SMILES: c1c(c(cc(c1)C#N)C(F)(F)F)OC
• Canonical SMILES: COc1ccc(cc1C(F)(F)F)C#N
• InChI: InChI=1S/C9H6F3NO/c1-14-8-3-2-6(5-13)4-7(8)9(10,11)12/h2-4H,1H3
• InChIKey: FLHQJZPLFRIGOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 4-methoxy-3-(trifluoromethyl)benzonitrile
• Synonyms: 4-Methoxy-3-(trifluoromethyl)benzonitrile; 4-Cyano-2-(trifluoromethyl)anisole; 5-Cyano-2-methoxybenzotrifluoride; 3-Trifluoromethyl-p-anisonitrile; 4-Methoxy-3-(trifluoromethyl)benzonitrile; 4-甲氧基-3-三氟甲基苯甲腈

Database IDs

• CAS Number: 261951-87-5
• MDL Number: MFCD01631575
• PubChem SID: 160969990
• PubChem CID: 2775296

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5495193
• LogD (pH = 7.4): 2.5495193
• Log P: 2.5495193
• Molar Refractivity: 44.2165 cm^3
• Polarizability: 15.917036 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-100°C; 98-100°C

Safety Information

• Storage Warning: TOXIC; Toxic/Harmful/Irritant
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H311-H302-H332-H315-H319
• GHS Precautionary statements: P280H-P305+P351+P338-P309-P310

Product Information

• Purity: 97+%; 98%