3-chloro-5-fluoroaniline

• ChemBase ID: 12364
• Molecular Formular: C6H5ClFN
• Molecular Mass: 145.5620032
• Monoisotopic Mass: 145.00945507
• SMILES: c1(cc(cc(c1)N)Cl)F
• Canonical SMILES: Nc1cc(F)cc(c1)Cl
• InChI: InChI=1S/C6H5ClFN/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2
• InChIKey: LPIFAHAICWJMRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-fluoroaniline
• IUPAC Traditional name: 3-chloro-5-fluoroaniline
• Synonyms: 3-Chloro-5-fluoroaniline; 3-Chloro-5-fluoroaniline; 3-Chloro-5-fluoroaniline 98%; 3-氯-5-氟苯胺

Database IDs

• CAS Number: 4863-91-6
• EC Number: None
• MDL Number: MFCD03407962
• PubChem SID: 160975671
• PubChem CID: 2734838

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8907824
• LogD (pH = 7.4): 1.8910629
• Log P: 1.8910664
• Molar Refractivity: 35.7796 cm^3
• Polarizability: 13.070179 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.45
• Refractive Index: 1.56; 1.562-1.564
• Hydrophobicity(logP): 2.055

Safety Information

• Storage Warning: IRRITANT, TOXIC; Toxic/Harmful/Irritant/Light Sensitive/Keep Cold
• 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: H311-H302-H332-H315-H319-H373
• GHS Precautionary statements: P260-P305+P351+P338-P361-P302+P352-P405-P501A

Product Information

• Purity: 95%; 97%