3-Chloro-4-fluoroaniline
- Iupac Name:3-chloro-4-fluoroaniline
- CAS No.: 367-21-5
- Molecular Weight:145.562003
- Modify Date.: 2022-11-29 10:26
- Introduction:
An important intermediate for the synthesis of norfloxacin (norfloxacin). Use It is an important intermediate for the synthesis of norfloxacin
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1. Names and Identifiers
- 1.1 Name
- 3-Chloro-4-fluoroaniline
- 1.2 Synonyms
3-Chlor-4-fluoranilin 3-chloro-4-fluoro aniline 3-chloro-4-fluoroanilline 3-chloro-4-fluoro-benzenamin 3-CHLORO-4-FLUOROBENZENAMINE 3-Chloro-4-fluorophenylamine 3-CHLORO-4-FLUORO-PHENYLAMINE 3-Cl-4-F-aniline 4-fluoro-3-chloro-aniline AKOS BBS-00003577 Aniline,3-chloro-4-fluoro Benzenamine, 3-chloro-4-fluoro- Benzenamine,3-chloro-4-fluoro CHLOROFLUOROANILINE EINECS 206-682-8 Fluorochloroaniline LABOTEST-BB LTBB000779 MFCD00007767 para-fluoro-meta-chloroaniline
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- 1.3 CAS No.
- 367-21-5
- 1.4 CID
- 9708
- 1.5 EINECS(EC#)
- 206-682-8
- 1.6 Molecular Formula
- C6H5ClFN (isomer)
- 1.7 Inchi
- InChI=1S/C6H5ClFN/c7-5-3-4(9)1-2-6(5)8/h1-3H,9H2
- 1.8 InChIkey
- YSEMCVGMNUUNRK-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- C1=CC(=C(C=C1N)Cl)F
- 1.10 Isomers Smiles
- C1=CC(=C(C=C1N)Cl)F
2. Properties
- 2.1 Density
- 1,226
- 2.1 Melting point
- 42-47℃
- 2.1 Boiling point
- 230℃
- 2.1 Refractive index
- 1,54-1,542
- 2.1 Flash Point
- 149℃
- 2.1 Precise Quality
- 145.00900
- 2.1 PSA
- 26.02000
- 2.1 logP
- 2.64250
- 2.1 Solubility
- 10g/l
- 2.2 Appearance
- Beige to brown Crystalline Solid
- 2.3 Storage
- Ambient temperatures.
- 2.4 Chemical Properties
- dark purple to black solid 3-Chloro-4-fluoroaniline Preparation Products And Raw materials Raw materials
- 2.5 Color/Form
- Beige to brown
- 2.6 PH
- 7 (10g/l, H2O, 20℃)
- 2.7 pKa
- 3.60±0.10(Predicted)
- 2.8 Water Solubility
- H2O: 10 g/L (20 oC)
- 2.9 Stability
- Stable. Incompatible with strong oxidizing agents, acids, acid chlorides, acid anhydrides, chloroformates. May be air-sensitive.
- 2.10 StorageTemp
- Store below +30°C.
3. Use and Manufacturing
- 3.1 Methods of Manufacturing
- It is obtained from o-dichlorobenzene as raw material through nitration with nitric acid and reduction with hydrogen.
5. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Acute toxicity - Oral, Category 3
Acute toxicity - Dermal, Category 3
Acute toxicity - Inhalation, Category 3
Specific target organ toxicity \u2013 repeated exposure, Category 2
2.2 GHS label elements, including precautionary statements
Pictogram(s) | |
Signal word | Danger |
Hazard statement(s) | H301 Toxic if swallowed H311 Toxic in contact with skin H331 Toxic if inhaled H373 May cause damage to organs through prolonged or repeated exposure |
Precautionary statement(s) | |
Prevention | P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area. P260 Do not breathe dust/fume/gas/mist/vapours/spray. |
Response | P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026 P321 Specific treatment (see ... on this label). P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... P312 Call a POISON CENTER/doctor/\u2026if you feel unwell. P361+P364 Take off immediately all contaminated clothing and wash it before reuse. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P311 Call a POISON CENTER/doctor/\u2026 P314 Get medical advice/attention if you feel unwell. |
Storage | P405 Store locked up. P403+P233 Store in a well-ventilated place. Keep container tightly closed. |
Disposal | P501 Dispose of contents/container to ... |
2.3 Other hazards which do not result in classification
none
7. Synthesis Route
367-21-5Total: 3 Synthesis Route
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Literatures:
Fan, Guang-Yin; Zhang, Lei; Fu, Hai-Yan; Yuan, Mao-Lin; Li, Rui-Xiang; Chen, Hua; Li, Xian-Jun
Catalysis Communications, 2010 , vol. 11, # 5 p. 451 - 455
Yield: ~99%
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9. Other Information
- 9.0 BRN
- 1562786
- 9.1 Chemical Properties
- dark purple to black solid
- 9.2 General Description
-
The exposure of workers to 3-chloro-4-fluoroaniline (CFA) was monitored by an HPLC method.
- 9.3 Storage Conditions
- It is obtained from o-dichlorobenzene as raw material through nitration with nitric acid and reduction with hydrogen.
- 9.4 Manufacturing Info
- Benzenamine, 3-chloro-4-fluoro-: ACTIVE
10. Computational chemical data
- Molecular Weight: 145.562003g/mol
- Molecular Formula: C6H5ClFN
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 145.0094550
- Monoisotopic Mass: 145.0094550
- Complexity: 99.1
- Rotatable Bond Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 2
- Topological Polar Surface Area: 26
- Heavy Atom Count: 9
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADcYBiAQAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHQIQAAAACAqBECgwwIBAAACAACRCQACCAAAgBwAIiAAAZogIICKBk5GAIABgkAAIyAcQAAAAAAAAAAIAAAAAAAAABAAAAAAAAAAAAA==
11. Question & Answer
-
Introduction The small atomic radius and high electronegativity of the fluorine atom in 3-Chloro-4-fluoroaniline significantly increase its molecular stability and physiological activity. Additionally..
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3-Chloro-4-fluoroaniline (FCA) is a newly developed, efficient, and broad-spectrum antibacterial drug intermediate, which is mainly used in the synthesis of fluoroquinolones such as levofloxacin, pazu..
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