2,3-dichloro-4-fluoroaniline

• ChemBase ID: 99481
• Molecular Formular: C6H4Cl2FN
• Molecular Mass: 180.0070632
• Monoisotopic Mass: 178.97048271
• SMILES: Nc1c(c(c(cc1)F)Cl)Cl
• Canonical SMILES: Nc1ccc(c(c1Cl)Cl)F
• InChI: InChI=1S/C6H4Cl2FN/c7-5-3(9)1-2-4(10)6(5)8/h1-2H,10H2
• InChIKey: FBJNROHMXNXQBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichloro-4-fluoroaniline
• IUPAC Traditional name: 2,3-dichloro-4-fluoroaniline
• Synonyms: 1-Amino-2,3-dichloro-4-fluorobenzene; 2,3-Dichloro-4-fluoroaniline 93%; 2,3-Dichloro-4-fluoroaniline

Database IDs

• CAS Number: 36556-52-2
• MDL Number: MFCD08706409
• PubChem SID: 162085746
• PubChem CID: 23162865

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4950216
• LogD (pH = 7.4): 2.49511
• Log P: 2.4951112
• Molar Refractivity: 40.5844 cm^3
• Polarizability: 15.092308 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-68°C

Safety Information

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

Product Information

• Purity: 95+%