2-fluoro-3-methylbenzonitrile

• ChemBase ID: 22431
• Molecular Formular: C8H6FN
• Molecular Mass: 135.1383432
• Monoisotopic Mass: 135.04842742
• SMILES: C(#N)c1c(c(ccc1)C)F
• Canonical SMILES: N#Cc1cccc(c1F)C
• InChI: InChI=1S/C8H6FN/c1-6-3-2-4-7(5-10)8(6)9/h2-4H,1H3
• InChIKey: KBFVSJVSSMGQJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-3-methylbenzonitrile
• IUPAC Traditional name: 2-fluoro-3-methylbenzonitrile
• Synonyms: 2-Fluoro-3-methylbenzonitrile

Database IDs

• CAS Number: 185147-07-3
• MDL Number: MFCD07782078
• PubChem SID: 160985738
• PubChem CID: 23160359

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4854653
• LogD (pH = 7.4): 2.4854653
• Log P: 2.4854653
• Molar Refractivity: 37.0372 cm^3
• Polarizability: 13.586256 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: TOXIC; Toxic
• TSCA Listed: false

Product Information

• Purity: 98%