5-chloro-2-fluoroaniline

• ChemBase ID: 7148
• Molecular Formular: C6H5ClFN
• Molecular Mass: 145.5620032
• Monoisotopic Mass: 145.00945507
• SMILES: c1(ccc(c(c1)N)F)Cl
• Canonical SMILES: Clc1ccc(c(c1)N)F
• InChI: InChI=1S/C6H5ClFN/c7-4-1-2-5(8)6(9)3-4/h1-3H,9H2
• InChIKey: JCYROOANFKVAIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-fluoroaniline
• IUPAC Traditional name: 5-chloro-2-fluoroaniline
• Synonyms: 5-Chloro-2-fluoroaniline; 5-Chloro-2-fluoroaniline 98%; 5-Chloro-2-fluorophenylamine; 5-Chloro-2-fluoroaniline; 5-chloro-2-fluorophenylamine; 2-氟-5-氯苯胺; 5-氯-2-氟苯胺

Database IDs

• CAS Number: 2106-05-0
• EC Number: 218-284-1
• MDL Number: MFCD00069416
• PubChem SID: 24878127; 160970455
• PubChem CID: 75015

CALCULATED PROPERTIES

• Acid pKa: 18.29761
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8910227
• LogD (pH = 7.4): 1.891066
• Log P: 1.8910664
• Molar Refractivity: 35.7796 cm^3
• Polarizability: 13.064046 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 20-22°C
• Boiling Point: 102-105 °C/20 mmHg(lit.); 102-105°C/20mm; 102-105°C/20mm
• Flash Point: 103 °C; 103°C; 103°C(217°F); 217.4 °F
• Density: 1.29; 1.29 g/mL at 25 °C(lit.); 1.30
• Refractive Index: 1.5600; 1.561; n20/D 1.561(lit.)

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold; TOXIC
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-33-36/38; 36/37/38
• Safety Statements: 26-28-36/37; 26-36
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H311-H302-H332-H315-H319-H373; H315-H319-H335
• GHS Precautionary statements: P260-P305+P351+P338-P361-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: ClC6H3(F)NH2

DETAILS

Sigma Aldrich - 536024

Packaging
1, 10 mL in glass bottle