2,4-dichloro-5-fluoroaniline

• ChemBase ID: 94155
• Molecular Formular: C6H4Cl2FN
• Molecular Mass: 180.0070632
• Monoisotopic Mass: 178.97048271
• SMILES: Clc1c(cc(c(c1)Cl)F)N
• Canonical SMILES: Nc1cc(F)c(cc1Cl)Cl
• InChI: InChI=1S/C6H4Cl2FN/c7-3-1-4(8)6(10)2-5(3)9/h1-2H,10H2
• InChIKey: DKMSPQQQAXTFLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-5-fluoroaniline
• IUPAC Traditional name: 2,4-dichloro-5-fluoroaniline
• Synonyms: 2,4-Dichloro-5-fluoroaniline

Database IDs

• CAS Number: 348-64-1
• MDL Number: MFCD03789114
• PubChem SID: 162080810
• PubChem CID: 2758098

CALCULATED PROPERTIES

• Polarizability: 15.050588 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 19.514872
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4950917
• LogD (pH = 7.4): 2.495111
• Log P: 2.4951112
• Molar Refractivity: 40.5844 cm^3

PROPERTIES

Physical Property

• Melting Point: 62-65°C

Safety Information

• Storage Warning: Toxic/Harmful/Irritant

Product Information

• Purity: 98%