3-chloro-2,4-difluoroaniline

• ChemBase ID: 70362
• Molecular Formular: C6H4ClF2N
• Molecular Mass: 163.5524664
• Monoisotopic Mass: 163.00003325
• SMILES: Nc1c(c(c(cc1)F)Cl)F
• Canonical SMILES: Nc1ccc(c(c1F)Cl)F
• InChI: InChI=1S/C6H4ClF2N/c7-5-3(8)1-2-4(10)6(5)9/h1-2H,10H2
• InChIKey: BNTNWQPIBPBJOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2,4-difluoroaniline
• IUPAC Traditional name: 3-chloro-2,4-difluoroaniline
• Synonyms: 3-Chloro-2,4-difluoroaniline; 3-Chloro-2,4-difluoroaniline 99%; 3-Chloro-2,4-difluoroaniline; 3-氯-2,4-二氟苯胺

Database IDs

• CAS Number: 2613-34-5
• MDL Number: MFCD00042200
• PubChem SID: 162036082
• PubChem CID: 223089

CALCULATED PROPERTIES

• Acid pKa: 18.80525
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.033736
• LogD (pH = 7.4): 2.033768
• Log P: 2.0337684
• Molar Refractivity: 35.996 cm^3
• Polarizability: 12.952419 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-62°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%; 99%
• Empirical Formula (Hill Notation): C6H4ClF2N