2,6-dichloro-4-fluoroaniline

• ChemBase ID: 100040
• Molecular Formular: C6H4Cl2FN
• Molecular Mass: 180.0070632
• Monoisotopic Mass: 178.97048271
• SMILES: Nc1c(cc(cc1Cl)F)Cl
• Canonical SMILES: Fc1cc(Cl)c(c(c1)Cl)N
• InChI: InChI=1S/C6H4Cl2FN/c7-4-1-3(9)2-5(8)6(4)10/h1-2H,10H2
• InChIKey: YAUYKCFMKMZTEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-4-fluoroaniline
• IUPAC Traditional name: 2,6-dichloro-4-fluoroaniline
• Synonyms: 2,6-Dichloro-4-fluoroaniline 97%; 2,6-dichloro-4-fluoroaniline; 2,6-Dichloro-4-fluoroaniline; 2,6-二氯-4-氟苯胺

Database IDs

• CAS Number: 344-19-4
• EC Number: 000-000-0
• MDL Number: MFCD00142845
• Beilstein Number: 2718192
• PubChem SID: 162086252
• PubChem CID: 2774008

CALCULATED PROPERTIES

• Acid pKa: 18.213903
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4950974
• LogD (pH = 7.4): 2.495111
• Log P: 2.4951112
• Molar Refractivity: 40.5844 cm^3
• Polarizability: 15.050489 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C; 54-58°C; 59-60°C
• Hydrophobicity(logP): 2.768

Safety Information

• Storage Warning: Toxic
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 24/25-33-36/38-50/53
• Safety Statements: 26-28-36/37-45-60-61
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Hazard statements: H301-H311-H315-H319-H373-H400-H410
• GHS Precautionary statements: P260-P301+P310-P305+P351+P338-P361-P405-P501A

Product Information

• Purity: 95%; 98%; 98+%