2-(2-chloro-4-fluorophenyl)acetonitrile

• ChemBase ID: 69597
• Molecular Formular: C8H5ClFN
• Molecular Mass: 169.5834032
• Monoisotopic Mass: 169.00945507
• SMILES: C(c1c(cc(cc1)F)Cl)C#N
• Canonical SMILES: N#CCc1ccc(cc1Cl)F
• InChI: InChI=1S/C8H5ClFN/c9-8-5-7(10)2-1-6(8)3-4-11/h1-2,5H,3H2
• InChIKey: GSMCLMKFBYLWRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-4-fluorophenyl)acetonitrile
• IUPAC Traditional name: 2-(2-chloro-4-fluorophenyl)acetonitrile
• Synonyms: 2-(2-chloro-4-fluorophenyl)acetonitrile; 2-Chloro-4-fluorobenzyl cyanide; 2-Chloro-4-fluorophenylacetonitrile; 2-Chloro-4-fluorobenzyl cyanide; 2-Chloro-4-fluorophenylacetonitrile 97%; 2-氯-4-氟苯基乙腈

Database IDs

• CAS Number: 75279-56-0
• MDL Number: MFCD00236029
• PubChem SID: 162035323
• PubChem CID: 2725063

CALCULATED PROPERTIES

• Acid pKa: 12.82299
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4156895
• LogD (pH = 7.4): 2.415688
• Log P: 2.4156895
• Molar Refractivity: 41.3661 cm^3
• Polarizability: 15.447964 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C; 67-69°C; 67-69°C
• Hydrophobicity(logP): 2.42

Safety Information

• Storage Warning: IRRITANT; Toxic
• European Hazard Symbols: Toxic (T)
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: II
• Risk Statements: 23/24/25-36/38
• Safety Statements: 26-36/37-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H300-H311-H331-H315-H319
• GHS Precautionary statements: P280H-P305+P351+P338-P309-P310

Product Information

• Purity: 95%; 95+%; 97%