2,4-dichloro-3-fluoroaniline

• ChemBase ID: 94375
• Molecular Formular: C6H4Cl2FN
• Molecular Mass: 180.0070632
• Monoisotopic Mass: 178.97048271
• SMILES: Nc1c(c(c(cc1)Cl)F)Cl
• Canonical SMILES: Clc1ccc(c(c1F)Cl)N
• InChI: InChI=1S/C6H4Cl2FN/c7-3-1-2-4(10)5(8)6(3)9/h1-2H,10H2
• InChIKey: VEBWZLHNQCQDSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-3-fluoroaniline
• IUPAC Traditional name: 2,4-dichloro-3-fluoroaniline
• Synonyms: 2,4-Dichloro-3-fluoroaniline

Database IDs

• CAS Number: 443-93-6
• MDL Number: MFCD09864666
• PubChem SID: 162081029
• PubChem CID: 26985270

CALCULATED PROPERTIES

• Acid pKa: 19.911276
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4950738
• LogD (pH = 7.4): 2.4951108
• Log P: 2.4951112
• Molar Refractivity: 40.5844 cm^3
• Polarizability: 15.078512 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87°C
• Flash Point: >110°C

Safety Information

• Storage Warning: Toxic/Harmful/Light Sensitive/Keep Cold

Product Information

• Purity: 95+%