2-chloro-5-fluoroaniline

• ChemBase ID: 7605
• Molecular Formular: C6H5ClFN
• Molecular Mass: 145.5620032
• Monoisotopic Mass: 145.00945507
• SMILES: c1(ccc(c(c1)N)Cl)F
• Canonical SMILES: Fc1ccc(c(c1)N)Cl
• InChI: InChI=1S/C6H5ClFN/c7-5-2-1-4(8)3-6(5)9/h1-3H,9H2
• InChIKey: VWUFOZAFKYOZJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-fluoroaniline
• IUPAC Traditional name: 2-chloro-5-fluoroaniline
• Synonyms: 2-Chloro-5-fluoroaniline; 2-Chloro-5-fluoroaniline; 2-Chloro-5-fluoroaniline 97%; 2-氯-5-氟苯胺

Database IDs

• CAS Number: 452-83-5
• MDL Number: MFCD00084852
• PubChem SID: 160970912
• PubChem CID: 2736509

CALCULATED PROPERTIES

• Acid pKa: 19.636555
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8910122
• LogD (pH = 7.4): 1.8910658
• Log P: 1.8910664
• Molar Refractivity: 35.7796 cm^3
• Polarizability: 13.065516 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 26°C; ca 26°C
• Boiling Point: 211°C
• Hydrophobicity(logP): 2.149

Safety Information

• Storage Warning: TOXIC; Toxic
• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-33-36/38
• Safety Statements: 26-28-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS08
• GHS Hazard statements: H311-H302-H332-H315-H319-H373
• GHS Precautionary statements: P260-P305+P351+P338-P361-P302+P352-P405-P501A

Product Information

• Purity: 95%; 97%