4-fluoro-3,5-dimethylbenzonitrile

• ChemBase ID: 237991
• Molecular Formular: C9H8FN
• Molecular Mass: 149.1649232
• Monoisotopic Mass: 149.06407748
• SMILES: c1(c(cc(C#N)cc1C)C)F
• Canonical SMILES: N#Cc1cc(C)c(c(c1)C)F
• InChI: InChI=1S/C9H8FN/c1-6-3-8(5-11)4-7(2)9(6)10/h3-4H,1-2H3
• InChIKey: GBFXDVCTTXEAQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3,5-dimethylbenzonitrile
• IUPAC Traditional name: 4-fluoro-3,5-dimethylbenzonitrile
• Synonyms: 4-fluoro-3,5-dimethylbenzonitrile; 4-Fluoro-3,5-dimethylbenzonitrile; 4-氟-3,5-二甲基苯甲腈, JRD

Database IDs

• MDL Number: MFCD09832248
• PubChem SID: 164293901
• PubChem CID: 20111764

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9988868
• LogD (pH = 7.4): 2.9988868
• Log P: 2.9988868
• Molar Refractivity: 42.0784 cm^3
• Polarizability: 15.346169 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89-92°C
• Hydrophobicity(logP): 2.716

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%