4-chloro-2-fluorobenzonitrile

• ChemBase ID: 7164
• Molecular Formular: C7H3ClFN
• Molecular Mass: 155.5568232
• Monoisotopic Mass: 154.993805
• SMILES: c1c(cc(c(c1)C#N)F)Cl
• Canonical SMILES: N#Cc1ccc(cc1F)Cl
• InChI: InChI=1S/C7H3ClFN/c8-6-2-1-5(4-10)7(9)3-6/h1-3H
• InChIKey: JRDMGVGCATYZPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-fluorobenzonitrile
• IUPAC Traditional name: 4-chloro-2-fluorobenzonitrile
• Synonyms: 4-Chloro-2-fluorobenzonitrile; 2-Fluoro-4-chlorobenzonitrile; 4-Chloro-2-fluorobenzonitrile 97%; 4-Chloro-2-fluorobenzonitrile; 4-氯-2-氟苯甲腈

Database IDs

• CAS Number: 57381-51-8; 403-16-7
• EC Number: 260-712-4
• MDL Number: MFCD00143284
• Beilstein Number: 4231142
• PubChem SID: 160970471
• PubChem CID: 93655

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5760887
• LogD (pH = 7.4): 2.5760887
• Log P: 2.5760887
• Molar Refractivity: 36.8008 cm^3
• Polarizability: 13.766178 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-61°C; 59-61°C
• Boiling Point: 92°C/22mm
• Hydrophobicity(logP): 2.431

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful
• 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: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H311-H302-H332-H315-H319
• GHS Precautionary statements: P280H-P305+P351+P338-P309-P310

Product Information

• Purity: 95%; 98%; 98+%