3-chloro-2-fluoroaniline

• ChemBase ID: 7147
• Molecular Formular: C6H5ClFN
• Molecular Mass: 145.5620032
• Monoisotopic Mass: 145.00945507
• SMILES: c1ccc(c(c1N)F)Cl
• Canonical SMILES: Fc1c(N)cccc1Cl
• InChI: InChI=1S/C6H5ClFN/c7-4-2-1-3-5(9)6(4)8/h1-3H,9H2
• InChIKey: XWBTZHDDWRNOQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 2106-04-9; 2106-4-9
• EC Number: 218-283-6
• MDL Number: MFCD00069415
• PubChem SID: 24877734; 160970454
• PubChem CID: 75014

CALCULATED PROPERTIES

• Acid pKa: 18.496132
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8909999
• LogD (pH = 7.4): 1.8910656
• Log P: 1.8910664
• Molar Refractivity: 35.7796 cm^3
• Polarizability: 13.093128 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 154°C
• Boiling Point: 214 °C(lit.); 214°C; 214°C
• Flash Point: >110°C; >110°C(230°F); 110 °C; 230 °F
• Density: 1.324; 1.324 g/mL at 25 °C(lit.)
• Refractive Index: 1.564; n20/D 1.564(lit.)
• Hydrophobicity(logP): 2.069

Safety Information

• Storage Warning: TOXIC; Toxic/Harmful/Irritant/Corrosive/Light Sensitive/Keep Cold
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-33-36/38; 22-37/38-41
• Safety Statements: 26-28-36/37; 26-39
• TSCA Listed: false; 是
• GHS Pictograms: GHS05; GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335; H311-H302-H332-H315-H319-H373
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P280H-P305+P351+P338-P302+P352-P309-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 97%
• Linear Formula: ClC6H3(F)NH2

DETAILS

Sigma Aldrich - 530174

Packaging
5, 25 g in glass bottle