2-(3-fluoro-4-methoxyphenyl)acetonitrile

• ChemBase ID: 69220
• Molecular Formular: C9H8FNO
• Molecular Mass: 165.1643232
• Monoisotopic Mass: 165.0589921
• SMILES: C(#N)Cc1cc(c(cc1)OC)F
• Canonical SMILES: N#CCc1ccc(c(c1)F)OC
• InChI: InChI=1S/C9H8FNO/c1-12-9-3-2-7(4-5-11)6-8(9)10/h2-3,6H,4H2,1H3
• InChIKey: OFCMGCZEFVKTAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluoro-4-methoxyphenyl)acetonitrile
• IUPAC Traditional name: 2-(3-fluoro-4-methoxyphenyl)acetonitrile
• Synonyms: 4-(Cyanomethyl)-2-fluoroanisole; 3-Fluoro-4-methoxyphenylacetonitrile 98%; 3-Fluoro-4-methoxybenzyl cyanide; 3-Fluoro-4-methoxyphenylacetonitrile; (3-fluoro-4-methoxyphenyl)acetonitrile; 3-Fluoro-4-methoxylphenylacetonitrile; 3-氟-4-甲氧基苯乙腈

Database IDs

• CAS Number: 404-90-0
• MDL Number: MFCD00040889
• PubChem SID: 162034948
• PubChem CID: 136251

CALCULATED PROPERTIES

• Acid pKa: 13.46373
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6539736
• LogD (pH = 7.4): 1.6539732
• Log P: 1.6539737
• Molar Refractivity: 43.0245 cm^3
• Polarizability: 16.057304 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33 - 35°C; 47-49°C; 47-49°C
• Hydrophobicity(logP): 1.566

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22
• Safety Statements: 9-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%; 98%; 99%