3,4-dichloro-2-fluoroaniline

• ChemBase ID: 94212
• Molecular Formular: C6H4Cl2FN
• Molecular Mass: 180.0070632
• Monoisotopic Mass: 178.97048271
• SMILES: Clc1c(c(ccc1Cl)N)F
• Canonical SMILES: Nc1ccc(c(c1F)Cl)Cl
• InChI: InChI=1S/C6H4Cl2FN/c7-3-1-2-4(10)6(9)5(3)8/h1-2H,10H2
• InChIKey: ZPTBUEKFZSYXBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 886762-39-6
• MDL Number: MFCD04039241
• PubChem SID: 162080867
• PubChem CID: 2782703

CALCULATED PROPERTIES

• Acid pKa: 18.263746
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.495091
• LogD (pH = 7.4): 2.495111
• Log P: 2.4951112
• Molar Refractivity: 40.5844 cm^3
• Polarizability: 15.079173 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53-56°C
• Flash Point: 109°C
• Density: 1.5

Safety Information

• Storage Warning: Toxic/Harmful

Product Information

• Purity: 95+%