3-chloro-4-fluoroaniline

• ChemBase ID: 7448
• Molecular Formular: C6H5ClFN
• Molecular Mass: 145.5620032
• Monoisotopic Mass: 145.00945507
• SMILES: c1(ccc(cc1Cl)N)F
• Canonical SMILES: Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C6H5ClFN/c7-5-3-4(9)1-2-6(5)8/h1-3H,9H2
• InChIKey: YSEMCVGMNUUNRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 367-21-5
• EC Number: 206-682-8
• MDL Number: MFCD00007767
• Beilstein Number: 1562786
• PubChem SID: 24869574; 24853696; 160970755; 24854787
• PubChem CID: 9708

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8896115
• LogD (pH = 7.4): 1.8910481
• Log P: 1.8910664
• Molar Refractivity: 35.7796 cm^3
• Polarizability: 13.092138 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42-44 °C(lit.); 42-47°C; 44-46 °C; 44-47°C; 44-47°C
• Boiling Point: 227-228 °C(lit.); 227-228°C; 227-230°C
• Flash Point: 110 °C; 149°C; 149°C(300°F); 230 °F
• Density: 1.420

Safety Information

• Storage Warning: TOXIC; Toxic/Irritant/Light Sensitive/Keep Cold
• European Hazard Symbols: Toxic (T); X
• UN Number: 2811; UN2811
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 2; III
• Risk Statements: 20/21/22-33-36/38; 23/24/25-33
• Safety Statements: 26-28-36/37; 36/37/39-45
• TSCA Listed: true; 是
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331-H373; H311-H302-H332-H315-H319-H373
• GHS Precautionary statements: P260-P305+P351+P338-P361-P302+P352-P405-P501A; P261-P280-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2

Product Information

• Purity: ≥99.0% (GC); 98%; 98+%
• Grade: analytical standard, for environmental analysis; purum
• Linear Formula: ClC6H3(F)NH2

DETAILS

Apollo Scientific Ltd - PC1820

Intermediate for the synthesis of quinoline antibiotic norfloxacin. For an efficient synthesis see: J. Chem. Soc., Chem. Comm., 1339 (1995)

Sigma Aldrich - 228583

Packaging
25, 100 g in glass bottle

REFERENCES

• Reaction with triethyl orthoformate, catalyzed by sulfuric acid, to give the N-ethyl-N-formyl derivative (method as Org. Synth. Coll., 4, 420 (1963)), is the first step in a short and efficient strategy for the synthesis of the quinoline antibiotic norfloxacin: J. Chem. Soc., Chem. Commun., 1319 (1995).