3-fluoro-4-methylbenzonitrile

• ChemBase ID: 7514
• Molecular Formular: C8H6FN
• Molecular Mass: 135.1383432
• Monoisotopic Mass: 135.04842742
• SMILES: c1cc(c(cc1C#N)F)C
• Canonical SMILES: N#Cc1ccc(c(c1)F)C
• InChI: InChI=1S/C8H6FN/c1-6-2-3-7(5-10)4-8(6)9/h2-4H,1H3
• InChIKey: KUQQONVKIURIQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-methylbenzonitrile
• IUPAC Traditional name: 3-fluoro-4-methylbenzonitrile
• Synonyms: 3-Fluoro-4-methylbenzonitrile; 4-Cyano-2-fluorotoluene; 3-Fluoro-4-methylbenzonitrile 98%; 3-Fluoro-4-methylbenzonitrile; 3-Fluoro-p-tolunitrile; 3-氟-4-甲基苯腈; 3-氟-4-甲基苯甲腈

Database IDs

• CAS Number: 170572-49-3
• EC Number: 000-000-0
• MDL Number: MFCD00153174
• Beilstein Number: 7700177
• PubChem SID: 24884674; 160970821
• PubChem CID: 585140

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: 13.584634 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-49°C; 47-51 °C; 47-51°C; 48-50°C
• Boiling Point: 203-205°C; 204°C; 204°C
• Flash Point: 181.4 °F; 83 °C; 83°C; 83°C(181°F)
• Hydrophobicity(logP): 2.217

Safety Information

• Storage Warning: Harmful/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; 41
• Safety Statements: 26-39; 9-23-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H318; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 664030

Packaging
5, 25 g in glass bottle