2-chloro-5-fluorobenzonitrile

• ChemBase ID: 94997
• Molecular Formular: C7H3ClFN
• Molecular Mass: 155.5568232
• Monoisotopic Mass: 154.993805
• SMILES: N#Cc1c(ccc(c1)F)Cl
• Canonical SMILES: N#Cc1cc(F)ccc1Cl
• InChI: InChI=1S/C7H3ClFN/c8-7-2-1-6(9)3-5(7)4-10/h1-3H
• InChIKey: HBTXAKDVIXNVHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-fluorobenzonitrile
• IUPAC Traditional name: 2-chloro-5-fluorobenzonitrile
• Synonyms: 2-Chloro-5-fluorobenzonitrile; 2-Chloro-5-fluorobenzonitrile; 2-Chloro-5-fluorobenzonitrile 98%; 2-氯-5-氟苯甲腈

Database IDs

• CAS Number: 57381-56-3
• EC Number: 260-714-5
• MDL Number: MFCD03094168
• PubChem SID: 162081648
• PubChem CID: 93656

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: 13.776347 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83-85°C

Safety Information

• Storage Warning: Toxic
• 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: H311-H302-H332-H315-H319
• GHS Precautionary statements: P280H-P305+P351+P338-P309-P310

Product Information

• Purity: 97%