4-fluoro-3-methylbenzonitrile

• ChemBase ID: 18897
• Molecular Formular: C8H6FN
• Molecular Mass: 135.1383432
• Monoisotopic Mass: 135.04842742
• SMILES: C(#N)c1cc(c(cc1)F)C
• Canonical SMILES: N#Cc1ccc(c(c1)C)F
• InChI: InChI=1S/C8H6FN/c1-6-4-7(5-10)2-3-8(6)9/h2-4H,1H3
• InChIKey: ZMEAHKIIWJDJFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-methylbenzonitrile
• IUPAC Traditional name: 4-fluoro-3-methylbenzonitrile
• Synonyms: 4-Fluoro-3-methylbenzonitrile; 4-Fluoro-3-methylbenzonitrile; 4-氟-3-甲基苯甲腈

Database IDs

• CAS Number: 185147-08-4
• EC Number: None
• MDL Number: MFCD03788510
• PubChem SID: 160982204
• PubChem CID: 2779180

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: 13.584372 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53-56°C; 55 - 57°C
• Hydrophobicity(logP): 2.217

Safety Information

• Storage Warning: TOXIC; Toxic
• 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: 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%; 97%; 98%