3D Mol Similar

5-Bromo-2-chloropyridine

Iupac Name：5-bromo-2-chloropyridine

CAS No.: 53939-30-3

Molecular Weight：192.44

Modify Date.: 2022-10-26 20:22

Introduction: Light yellow Cryst View more+

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1. Names and Identifiers

1.1 Name: 5-Bromo-2-chloropyridine
1.2 Synonyms: 2-chlorine-5-broMine Pyridine 2-CHLORO-5-BROMOPYRIDINE 2-chloro-5-bromo-pyridine 2-CHLORO-5-BROMOPYRIDINE 5-BROMO-2-CHLORO-PYRIDINE 2-cholro-5-broMopyridine 3-Bromo-6-chloropyridine 5-bromo-2-chlorolpyridine 5-BROMO-2-CHLOROPYRIDINE 5-bromo-2-chloro-pyridine MFCD01318951 PYRIDINE, 5-BROMO-2-CHLORO- PYRIDINE,5-BROMO-2-CHLORO

1.3 CAS No.: 53939-30-3

1.4 CID: 2734414

1.5 EINECS(EC#): 000-000-0

1.6 Molecular Formula: C5H3BrClN (isomer)

1.7 Inchi: InChI=1S/C5H3BrClN/c6-4-1-2-5(7)8-3-4/h1-3H

1.8 InChkey: PEAOEIWYQVXZMB-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=CC(=NC=C1Br)Cl

1.10 Isomers Smiles: C1=CC(=NC=C1Br)Cl

2. Properties

2.1 Density: 1.736

2.1 Melting point: 67-71℃

2.1 Boiling point: 208.1 °C at 760 mmHg

2.1 Refractive index: 1.581

2.1 Flash Point: 79.7 °C

2.1 Precise Quality: 190.91400

2.1 PSA: 12.89000

2.1 logP: 2.49750

2.1 Appearance: White crystal powder

2.2 Storage: Ambient temperatures.

2.3 Chemical Properties: Light yellow Cryst 5-Bromo-2-chloropyridine Preparation Products And Raw materials Preparation Products

2.4 Color/Form: Off-white

2.5 pKa: -2.25±0.10(Predicted)

3. Safety and Handling

3.1 Hazard Codes: Xi

3.1 Risk Statements: R36/37/38

3.1 Safety Statements: S26;S37/39

3.1 WGK Germany: 3

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. 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.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. Synthesis Route

53939-30-3Total: 12 Synthesis Route

504-29-0 203 Suppliers

53939-30-3 264 Suppliers

Literatures:
Zhurnal Russkago Fiziko-Khimicheskago Obshchestva, , vol. 50, p. 489 Chem. Zentralbl., , vol. 94, # III p. 1021
Yield: null

1072-97-5 412 Suppliers

53939-30-3 264 Suppliers

Literatures:
Nara, Susheel J.; Jha, Mukund; Brinkhorst, Johan; Zemanek, Tony J.; Pratt, Derek A. Journal of Organic Chemistry, 2008 , vol. 73, # 23 p. 9326 - 9333
Yield: ~85%

5350-93-6 315 Suppliers

53939-30-3 264 Suppliers

Literatures:
Bunnelle, William H.; Daanen, Jerome F.; Ryther, Keith B.; Schrimpf, Michael R.; Dart, Michael J.; Gelain, Arianna; Meyer, Michael D.; Frost, Jennifer M.; Anderson, David J.; Buckley, Michael; Curzon, Peter; Cao, Ying-Jun; Puttfarcken, Pamela; Searle, Xenia; Ji, Anguo; Putman, C. Brent; Surowy, Carol; Toma, Lucio; Barlocco, Daniela Journal of Medicinal Chemistry, 2007 , vol. 50, # 15 p. 3627 - 3644
Yield: ~67%

View all

6. Precursor and Product

precursor:

107-06-2

2402-97-3

5326-23-8

13466-38-1

4548-45-2

1072-97-5

5350-93-6

504-29-0

13472-85-0

81971-39-3

75-44-5

product :

823222-00-0

173901-08-1

444120-91-6

872273-36-4

183545-05-3

735255-56-8

77992-44-0

69045-79-0

889865-43-4

6684-39-5

35235-74-6

874959-68-9

849937-96-8

31301-51-6

874959-69-0

66600-05-3

11113-50-1

99902-96-2

823221-94-9

350489-38-2

56673-34-8

54864-87-8

180916-06-7

632334-57-7

823221-93-8

View all

7. Computational chemical data

Molecular Weight: 192.44g/mol
Molecular Formula: C₅H₃BrClN
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 190.91374
Monoisotopic Mass: 190.91374
Complexity: 78.8
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 1
Topological Polar Surface Area: 12.9
Heavy Atom Count: 8
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: AAADcQBiAAAEEAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHAJAAAABqALBEiQ8gJIIEACgADBnRACCgCAxByQI2CA4ZrgIIOLBk5GEIAhggADIyhYQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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Pyridine,5-bromo-2-chloro-