2-chloro-4,5-difluoroaniline

• ChemBase ID: 285939
• Molecular Formular: C6H4ClF2N
• Molecular Mass: 163.5524664
• Monoisotopic Mass: 163.00003325
• SMILES: c1c(c(cc(c1F)F)Cl)N
• Canonical SMILES: Clc1cc(F)c(cc1N)F
• InChI: InChI=1S/C6H4ClF2N/c7-3-1-4(8)5(9)2-6(3)10/h1-2H,10H2
• InChIKey: ZNDPHOPPLHZBMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4,5-difluoroaniline
• IUPAC Traditional name: 2-chloro-4,5-difluoroaniline
• Synonyms: 2-chloro-4,5-difluoroaniline; 2-Chloro-4,5-difluoroaniline, JRD; 2-氯-4,5-二氟苯胺, JRD

Database IDs

• CAS Number: 2613-32-3
• MDL Number: MFCD08448325
• PubChem SID: 180671470
• PubChem CID: 20111727

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0337398
• LogD (pH = 7.4): 2.033768
• Log P: 2.0337684
• Molar Refractivity: 35.996 cm^3
• Polarizability: 12.905284 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.256

Safety Information

• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-33-36/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS08
• GHS Hazard statements: H331-H302-H312-H315-H319-H373
• GHS Precautionary statements: P260-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%