3-fluoro-5-methylbenzonitrile

• ChemBase ID: 68666
• Molecular Formular: C8H6FN
• Molecular Mass: 135.1383432
• Monoisotopic Mass: 135.04842742
• SMILES: C(#N)c1cc(cc(c1)C)F
• Canonical SMILES: N#Cc1cc(C)cc(c1)F
• InChI: InChI=1S/C8H6FN/c1-6-2-7(5-10)4-8(9)3-6/h2-4H,1H3
• InChIKey: GKUQCZSZQBEHCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-5-methylbenzonitrile
• IUPAC Traditional name: 3-fluoro-5-methylbenzonitrile
• Synonyms: 3-Fluoro-5-methylbenzonitrile; 3-Cyano-5-fluorotoluene; 3-Fluoro-5-methylbenzonitrile; 3-氟-5-甲基苯甲腈

Database IDs

• CAS Number: 216976-30-6
• EC Number: None
• MDL Number: MFCD03094312
• PubChem SID: 162034396
• PubChem CID: 2778446

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: 13.583621 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.217

Safety Information

• Storage Warning: IRRITANT; Toxic
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38
• Safety Statements: 9-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%; 97%