3-chloro-2,6-difluoroaniline

• ChemBase ID: 180296
• Molecular Formular: C6H4ClF2N
• Molecular Mass: 163.5524664
• Monoisotopic Mass: 163.00003325
• SMILES: c1(c(c(ccc1F)Cl)F)N
• Canonical SMILES: Fc1ccc(c(c1N)F)Cl
• InChI: InChI=1S/C6H4ClF2N/c7-3-1-2-4(8)6(10)5(3)9/h1-2H,10H2
• InChIKey: CIJUAFFSMAKNNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2,6-difluoroaniline
• IUPAC Traditional name: 3-chloro-2,6-difluoroaniline
• Synonyms: 3-Chloro-2,6-difluoroaniline; 3-Chloro-2,6-difluoroaniline; 3-氯-2,6-二氟苯胺

Database IDs

• MDL Number: MFCD06660173
• PubChem SID: 164236206
• PubChem CID: 17750745

CALCULATED PROPERTIES

• Acid pKa: 14.163466
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0337684
• LogD (pH = 7.4): 2.0337684
• Log P: 2.0337684
• Molar Refractivity: 35.996 cm^3
• Polarizability: 12.927399 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-48°C

Safety Information

• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H311-H302-H332-H315-H319
• GHS Precautionary statements: P280H-P305+P351+P338-P309-P310

Product Information

• Purity: 97%