2-chloro-6-fluoroaniline

• ChemBase ID: 7660
• Molecular Formular: C6H5ClFN
• Molecular Mass: 145.5620032
• Monoisotopic Mass: 145.00945507
• SMILES: c1ccc(c(c1F)N)Cl
• Canonical SMILES: Nc1c(F)cccc1Cl
• InChI: InChI=1S/C6H5ClFN/c7-4-2-1-3-5(8)6(4)9/h1-3H,9H2
• InChIKey: ZJLAWMDJTMMTQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-fluoroaniline
• IUPAC Traditional name: 2-chloro-6-fluoroaniline
• Synonyms: 2-Chloro-6-fluoroaniline; 2-Chloro-6-fluoroaniline; 2-Amino-3-fluorochlorobenzene; 2-Chloro-6-fluoroaniline 97%; 2-氯-6-氟苯胺

Database IDs

• CAS Number: 363-51-9
• EC Number: 206-657-1
• MDL Number: MFCD00040309
• PubChem SID: 160970967
• PubChem CID: 2734205

CALCULATED PROPERTIES

• Acid pKa: 16.25277
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8910526
• LogD (pH = 7.4): 1.8910663
• Log P: 1.8910664
• Molar Refractivity: 35.7796 cm^3
• Polarizability: 13.073681 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 67°C/15mm; 67-69°C/14mm; 67-69°C/14mm
• Density: 1.316

Safety Information

• Storage Warning: TOXIC; Toxic/Harmful
• European Hazard Symbols: X
• UN Number: UN2810
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-33-36/38
• Safety Statements: 26-28-36/37
• TSCA Listed: false; 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%; 98%