2-fluoro-5-methylbenzonitrile

• ChemBase ID: 11770
• Molecular Formular: C8H6FN
• Molecular Mass: 135.1383432
• Monoisotopic Mass: 135.04842742
• SMILES: C(#N)c1c(F)ccc(c1)C
• Canonical SMILES: N#Cc1cc(C)ccc1F
• InChI: InChI=1S/C8H6FN/c1-6-2-3-8(9)7(4-6)5-10/h2-4H,1H3
• InChIKey: CMAOLVNGLTWICC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-5-methylbenzonitrile
• IUPAC Traditional name: 2-fluoro-5-methylbenzonitrile
• Synonyms: 6-Fluoro-m-tolunitrile; 2-Fluoro-5-methylbenzonitrile; 2-Fluoro-5-methylbenzonitrile 98%; 2-Fluoro-5-methylbenzonitrile; 2-氟-5-甲基苯甲腈; 2-氟-5-甲基苯腈

Database IDs

• CAS Number: 64113-84-4
• EC Number: None
• MDL Number: MFCD00134542
• PubChem SID: 24863806; 160975077
• PubChem CID: 2774584

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: 13.58453 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49-52°C; 50-52 °C(lit.); 50-52°C
• Boiling Point: 204°C
• Flash Point: 201.2 °F; 94 °C; 94°C(201°F)
• Hydrophobicity(logP): 2.217

Safety Information

• Storage Warning: IRRITANT, TOXIC; Toxic
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22
• Safety Statements: 36; 9-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332; H331-H302-H312
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 98%; 99%
• Linear Formula: FC6H3(CH3)CN

DETAILS

Sigma Aldrich - 381330

Packaging
1, 5 g in glass bottle