2-(5-fluoro-2-methoxyphenyl)acetonitrile

• ChemBase ID: 179959
• Molecular Formular: C9H8FNO
• Molecular Mass: 165.1643232
• Monoisotopic Mass: 165.0589921
• SMILES: C(c1c(ccc(c1)F)OC)C#N
• Canonical SMILES: COc1ccc(cc1CC#N)F
• InChI: InChI=1S/C9H8FNO/c1-12-9-3-2-8(10)6-7(9)4-5-11/h2-3,6H,4H2,1H3
• InChIKey: BHJFTJPFOVONOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-fluoro-2-methoxyphenyl)acetonitrile
• IUPAC Traditional name: 2-(5-fluoro-2-methoxyphenyl)acetonitrile
• Synonyms: 2-Methoxy-5-fluorobenzyl cyanide; 5-Fluoro-2-methoxyphenylacetonitrile, JRD; 5-氟-2-甲氧基苯基苯乙腈, JRD

Database IDs

• CAS Number: 501008-41-9
• MDL Number: MFCD00671773
• PubChem SID: 164235869
• PubChem CID: 302685

CALCULATED PROPERTIES

• Acid pKa: 12.891311
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6539736
• LogD (pH = 7.4): 1.6539723
• Log P: 1.6539737
• Molar Refractivity: 43.0245 cm^3
• Polarizability: 16.057032 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53-56°C

Safety Information

• 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: 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%