2-fluoro-6-methylbenzonitrile

• ChemBase ID: 100614
• Molecular Formular: C8H6FN
• Molecular Mass: 135.1383432
• Monoisotopic Mass: 135.04842742
• SMILES: Fc1c(c(ccc1)C)C#N
• Canonical SMILES: N#Cc1c(C)cccc1F
• InChI: InChI=1S/C8H6FN/c1-6-3-2-4-8(9)7(6)5-10/h2-4H,1H3
• InChIKey: UCSKOUQDVWADGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-6-methylbenzonitrile
• IUPAC Traditional name: 2-fluoro-6-methylbenzonitrile
• Synonyms: 2-Cyano-3-fluorotoluene; 6-Fluoro-o-tolunitrile; 2-Fluoro-6-methylbenzonitrile 99%; 2-Fluoro-6-methylbenzonitrile; 2-fluoro-6-methylbenzonitrile; 2-氟-6-甲基苯腈

Database IDs

• CAS Number: 198633-76-0
• MDL Number: MFCD06660277
• PubChem SID: 162086603
• PubChem CID: 18677151

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: 13.58568 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39-46 °C; 43-45°C; 45 - 47°C
• Flash Point: 194 °F; 90 °C; 90.5°C
• Hydrophobicity(logP): 2.357

Safety Information

• Storage Warning: Irritant/Corrosive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C8H6FN

DETAILS

Sigma Aldrich - 686689

Packaging
1 g in glass bottle