4-fluoro-2-methylbenzonitrile

• ChemBase ID: 12371
• Molecular Formular: C8H6FN
• Molecular Mass: 135.1383432
• Monoisotopic Mass: 135.04842742
• SMILES: c1c(cc(c(c1)C#N)C)F
• Canonical SMILES: N#Cc1ccc(cc1C)F
• InChI: InChI=1S/C8H6FN/c1-6-4-8(9)3-2-7(6)5-10/h2-4H,1H3
• InChIKey: BJBXUIUJKPOZLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-methylbenzonitrile
• IUPAC Traditional name: 4-fluoro-2-methylbenzonitrile
• Synonyms: 2-Methyl-4-fluorobenzonitrile; 4-Fluoro-2-methylbenzonitrile; 4-Fluoro-2-methylbenzonitrile; 4-氟-2-甲基苯甲腈; 4-氟-2-甲基苯腈

Database IDs

• CAS Number: 147754-12-9
• MDL Number: MFCD03095106
• PubChem SID: 24881527; 160975678
• PubChem CID: 3826055

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: 13.583869 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-71°C; 69 - 71°C; 70-74 °C(lit.); 70-74°C
• Hydrophobicity(logP): 2.357

Safety Information

• Storage Warning: Irritant; TOXIC
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 36/37/38
• Safety Statements: 26-36; 9-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: FC6H3(CH3)CN

DETAILS

Sigma Aldrich - 594660

Packaging
5 g in glass bottle