2,3-dichloro-6-fluoroaniline

• ChemBase ID: 296704
• Molecular Formular: C6H4Cl2FN
• Molecular Mass: 180.0070632
• Monoisotopic Mass: 178.97048271
• SMILES: c1cc(c(c(c1F)N)Cl)Cl
• Canonical SMILES: Fc1ccc(c(c1N)Cl)Cl
• InChI: InChI=1S/C6H4Cl2FN/c7-3-1-2-4(9)6(10)5(3)8/h1-2H,10H2
• InChIKey: WBHSLAUXVJCSBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichloro-6-fluoroaniline
• IUPAC Traditional name: 2,3-dichloro-6-fluoroaniline
• Synonyms: 2,3-Dichloro-6-fluoroaniline; 2,3-二氯-6-氟苯胺, JRD

Database IDs

• MDL Number: MFCD09832261
• PubChem SID: 180682235
• PubChem CID: 46737502

CALCULATED PROPERTIES

• Acid pKa: 15.637158
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4951077
• LogD (pH = 7.4): 2.495111
• Log P: 2.4951112
• Molar Refractivity: 40.5844 cm^3
• Polarizability: 15.066302 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-54°C

Safety Information

• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-33-36/38
• Safety Statements: 9-26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS08
• GHS Hazard statements: H331-H302-H312-H315-H319-H373
• GHS Precautionary statements: P260-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%