2-chloro-3-fluoroaniline

• ChemBase ID: 68659
• Molecular Formular: C6H5ClFN
• Molecular Mass: 145.5620032
• Monoisotopic Mass: 145.00945507
• SMILES: Nc1c(c(ccc1)F)Cl
• Canonical SMILES: Clc1c(N)cccc1F
• InChI: InChI=1S/C6H5ClFN/c7-6-4(8)2-1-3-5(6)9/h1-3H,9H2
• InChIKey: FJKIADFDXOCBRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-fluoroaniline
• IUPAC Traditional name: 2-chloro-3-fluoroaniline
• Synonyms: 2-Chloro-3-fluoroaniline; 2-Chloro-3-fluoroaniline 98%

Database IDs

• CAS Number: 21397-08-0; 1422-53-3
• MDL Number: MFCD03407961
• PubChem SID: 162034389
• PubChem CID: 88884

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8909616
• LogD (pH = 7.4): 1.8910651
• Log P: 1.8910664
• Molar Refractivity: 35.7796 cm^3
• Polarizability: 13.09455 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%