3-fluoro-2-methylbenzonitrile

• ChemBase ID: 53670
• Molecular Formular: C8H6FN
• Molecular Mass: 135.1383432
• Monoisotopic Mass: 135.04842742
• SMILES: C(#N)c1c(c(ccc1)F)C
• Canonical SMILES: N#Cc1cccc(c1C)F
• InChI: InChI=1S/C8H6FN/c1-6-7(5-10)3-2-4-8(6)9/h2-4H,1H3
• InChIKey: DMQFTNHJWVKVGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-2-methylbenzonitrile
• IUPAC Traditional name: 3-fluoro-2-methylbenzonitrile
• Synonyms: 3-Fluoro-2-methylbenzonitrile; 2-Cyano-6-fluorotoluene; 3-Fluoro-2-methylbenzonitrile; 3-氟-2-甲基苯腈

Database IDs

• CAS Number: 185147-06-2
• MDL Number: MFCD03788541
• PubChem SID: 162058433
• PubChem CID: 2779238

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: 13.585802 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT, TOXIC; Toxic/Harmful/Irritant
• European Hazard Symbols: X
• UN Number: UN3276
• 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: 97%; 98%