4-chloro-3-fluoroaniline

• ChemBase ID: 13803
• Molecular Formular: C6H5ClFN
• Molecular Mass: 145.5620032
• Monoisotopic Mass: 145.00945507
• SMILES: c1c(c(cc(c1)N)F)Cl
• Canonical SMILES: Nc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C6H5ClFN/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2
• InChIKey: ACMJJQYSPUPMPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-fluoroaniline
• IUPAC Traditional name: 4-chloro-3-fluoroaniline
• Synonyms: 4-Chloro-3-fluoroaniline 98%; 4-Chloro-3-fluorophenylamine; 4-Chloro-3-fluoroaniline; 4-Chloro-3-fluoroaniline; 4-氯-3-氟苯胺

Database IDs

• CAS Number: 367-22-6
• EC Number: 206-683-3
• MDL Number: MFCD01090987
• Beilstein Number: 2716278
• PubChem SID: 160977110
• PubChem CID: 2736511

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8905668
• LogD (pH = 7.4): 1.8910602
• Log P: 1.8910664
• Molar Refractivity: 35.7796 cm^3
• Polarizability: 13.080876 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59-61°C; 61°C
• Flash Point: 140 - 143.6 °F; 60 - 62 °C

Safety Information

• Storage Warning: IRRITANT-HARMFUL; Toxic/Harmful
• European Hazard Symbols: Toxic (T); X
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-33-36/38; 20/21/22-36/37/38
• Safety Statements: 26-28-36/37; 36/37/39-38-45-63
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H311-H315-H319-H331-H335; H311-H302-H332-H315-H319-H373
• GHS Precautionary statements: P260-P305+P351+P338-P361-P302+P352-P405-P501A; P261-P280-P305 + P351 + P338-P311

Product Information

• Purity: ≥97.0% (GC); 97.0-103.0% (NT); 98%; 99%
• Empirical Formula (Hill Notation): C6H5ClFN