4,5-dichloro-2-fluoroaniline

• ChemBase ID: 300731
• Molecular Formular: C6H4Cl2FN
• Molecular Mass: 180.0070632
• Monoisotopic Mass: 178.97048271
• SMILES: c1c(c(cc(c1Cl)Cl)F)N
• Canonical SMILES: Fc1cc(Cl)c(cc1N)Cl
• InChI: InChI=1S/C6H4Cl2FN/c7-3-1-5(9)6(10)2-4(3)8/h1-2H,10H2
• InChIKey: FHJVHVKVTUTGTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-2-fluoroaniline
• IUPAC Traditional name: 4,5-dichloro-2-fluoroaniline
• Synonyms: 3,4-Dichloro-6-fluoroaniline

Database IDs

• CAS Number: 2729-36-4
• MDL Number: MFCD19707630

CALCULATED PROPERTIES

• Acid pKa: 18.089203
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4950972
• LogD (pH = 7.4): 2.495111
• Log P: 2.4951112
• Molar Refractivity: 40.5844 cm^3
• Polarizability: 15.053027 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H332-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501

Product Information

• Purity: 96%