3D Mol Similar

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; View all

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.

4. Safety and Handling

4.1 Symbol: GHS06, GHS08

4.1 Hazard Codes: T

4.1 Signal Word: Danger

4.1 Risk Statements: R23/24/25;R33

4.1 Safety Statements: S36/37/39;S45

4.1 Packing Group: III

4.1 Hazard Class: 6.1

4.1 Hazard Declaration: H301 + H311 + H331-H373

4.1 RIDADR: UN 2811

4.1 Caution Statement: P261-P280-P301 + P310-P311

4.1 WGK Germany: 2

4.1 Safety: Safety Information about?3-Chloro-4-fluoroaniline (CAS NO.367-21-5):
Hazard Codes: T,Xi,Xn
Risk Statements:
R23/24/25: Toxic by inhalation, in contact with skin and if swallowed
R33: Danger of cumulative effects
R36/37/38: Irritating to eyes, respiratory system and skin
R20/21/22: Harmful by inhalation, in contact with skin and if swallowed
Safety Statements:
?S36/37/39: Wear suitable protective clothing, gloves and eye/face protection
?S45:I n case of accident or if you feel unwell, seek medical advice immediately (show label where possible)
?S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
RIDADR: UN 2811 6.1/PG 2; View all

4.2 Toxicity: LD50 orally in Rabbit: 506 mg/kg

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

View all

6. NMR Spectrum

13C NMR : in CDCl3

1H NMR : 400 MHz in CDCl3

IR : nujol mull

Mass

7. Synthesis Route

367-21-5Total: 3 Synthesis Route

350-30-1 122 Suppliers

367-21-5 268 Suppliers

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%

350-46-9 249 Suppliers

367-21-5 268 Suppliers

Literatures:
Recueil des Travaux Chimiques des Pays-Bas, , vol. 51, p. 98,109
Yield: null

121-73-3 61 Suppliers

367-21-5 268 Suppliers

108-42-9 158 Suppliers

Literatures:
Tordeux, Marc; Wakselman, Claude Journal of Fluorine Chemistry, 1995 , vol. 74, # 2 p. 251 - 254
Yield: ~34%

8. Precursor and Product

precursor:

350-30-1

350-46-9

121-73-3

product :

2367-17-1

96202-57-2

84338-99-8

331-40-8

1435-48-9

84339-00-4

2370-44-7

348-51-6

68077-26-9

81962-58-5

60811-21-4

84338-67-0

50529-33-4

85462-59-5

58038-06-5

74011-56-6

84338-66-9

877-90-7

70458-96-7

84378-94-9

84282-78-0

70458-94-5

70458-93-4

74011-42-0

70458-97-8

View all

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

What are the characteristics and synthesis of 3-Chloro-4-fluoroaniline? Jun 24 2023
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..
What is the preparation method of 3-Chloro-4-fluoroaniline? Jun 14 2023
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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