5-fluoro-2-methylbenzonitrile

• ChemBase ID: 18844
• Molecular Formular: C8H6FN
• Molecular Mass: 135.1383432
• Monoisotopic Mass: 135.04842742
• SMILES: C(#N)c1c(C)ccc(F)c1
• Canonical SMILES: N#Cc1cc(F)ccc1C
• InChI: InChI=1S/C8H6FN/c1-6-2-3-8(9)4-7(6)5-10/h2-4H,1H3
• InChIKey: IBRODYNXELBTJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-methylbenzonitrile
• IUPAC Traditional name: 5-fluoro-2-methylbenzonitrile
• Synonyms: 5-Fluoro-2-methylbenzonitrile; 5-Fluoro-2-methylbenzonitrile; 2-Cyano-4-fluorotoluene; 5-Fluoro-2-methylbenzonitrile 98%; 5-Fluoro-o-tolunitrile; 5-氟-2-甲基苯腈; 5-氟-2-甲基苯甲腈

Database IDs

• CAS Number: 77532-79-7
• MDL Number: MFCD00042295
• Beilstein Number: 7700578
• PubChem SID: 24862466; 160982151
• PubChem CID: 522668

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: 13.584135 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42-44°C; 42-44°C; 43-45 °C(lit.)
• Flash Point: 174.2 °F; 79 °C; 79°C; 79°C(174°F)
• 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; 37/38-41
• Safety Statements: 26-39; 9-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P280-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%; 98%
• Linear Formula: FC6H3(CH3)CN

DETAILS

Sigma Aldrich - 364916

Packaging
1, 5 g in glass bottle