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

• ChemBase ID: 179960
• Molecular Formular: C9H8FNO
• Molecular Mass: 165.1643232
• Monoisotopic Mass: 165.0589921
• SMILES: C(c1c(cc(cc1)OC)F)C#N
• Canonical SMILES: N#CCc1ccc(cc1F)OC
• InChI: InChI=1S/C9H8FNO/c1-12-8-3-2-7(4-5-11)9(10)6-8/h2-3,6H,4H2,1H3
• InChIKey: OKPZYRPNHFQVMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluoro-4-methoxyphenyl)acetonitrile
• IUPAC Traditional name: 2-(2-fluoro-4-methoxyphenyl)acetonitrile
• Synonyms: 4-Methoxy-2-fluorobenzyl cyanide; 4-Methoxy-2-fluorobenzyl cyanide; 2-Fluoro-4-methoxyphenylacetonitrile, JRD; 2-氟-4-甲氧基苯乙腈,JRD

Database IDs

• CAS Number: 749934-29-0
• MDL Number: MFCD09038467
• PubChem SID: 164235870
• PubChem CID: 26343860

CALCULATED PROPERTIES

• Acid pKa: 12.344264
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6539736
• LogD (pH = 7.4): 1.6539687
• Log P: 1.6539737
• Molar Refractivity: 43.0245 cm^3
• Polarizability: 16.056849 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.5131

Safety Information

• European Hazard Symbols: X
• UN Number: UN3276
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%