5-Bromo-2-pyridinecarbonitrile structure

3D Mol Similar

5-Bromo-2-pyridinecarbonitrile

Iupac Name：5-bromopyridine-2-carbonitrile

CAS No.: 97483-77-7

Molecular Weight：183.008

Modify Date.: 2022-11-06 09:33

Introduction: Organic synthesis and intermediates View more+

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1. Names and Identifiers

1.1 Name: 5-Bromo-2-pyridinecarbonitrile
1.2 Synonyms: 2-PYRIDI 2-Pyridinecarbonitrile, 5-bromo- 5 - broMine - 2 - cyanopyridine 5-Bromo-2-cyanopyridine 5-Bromopicolinonitrile, 5-Bromo-2-cyanopyridine 5-bromopyridine-2-carbonitrile 5-Brompyridin-2-carbonitril MFCD00234144 Torezolid-12

1.3 CAS No.: 97483-77-7

1.4 CID: 817154

1.5 EINECS(EC#): 628-634-9

1.6 Molecular Formula: C6H3BrN2 (isomer)

1.7 Inchi: InChI=1S/C6H3BrN2/c7-5-1-2-6(3-8)9-4-5/h1-2,4H

1.8 InChkey: DMSHUVBQFSNBBL-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=CC(=NC=C1Br)C#N

1.10 Isomers Smiles: C1=CC(=NC=C1Br)C#N

2. Properties

2.1 Density: 1.72

2.1 Melting point: 128-132℃

2.1 Boiling point: 260.3 °C at 760 mmHg

2.1 Refractive index: 1.611

2.1 Flash Point: 260.3 °C at 760 mmHg

2.1 Precise Quality: 181.94800

2.1 PSA: 36.68000

2.1 logP: 1.71578

2.1 Solubility: Soluble in dichloromethane, ether, ethyl acetate and methanol

2.2 Appearance: light yellow cryst

2.3 Storage: Ambient temperatures.

2.4 Chemical Properties: Light yellow Cryst 5-Bromo-2-pyridinecarbonitrileSupplier

2.5 Color/Form: Solid

2.6 pKa: -2.68±0.10(Predicted)

2.7 Water Solubility: Soluble in dichloromethane, ether, ethyl acetate and methanol

2.8 StorageTemp: Inert atmosphere,Room Temperature

3. Safety and Handling

3.1 Symbol: GHS05;GHS06;

3.1 Hazard Codes: Xn

3.1 Signal Word: DANGER

3.1 Risk Statements: R22;R37/38;R41

3.1 Safety Statements: S26;S36/37/39

3.1 Packing Group: III

3.1 Hazard Class: 6.1

3.1 Hazard Declaration: H301; H315; H318; H335

3.1 RIDADR: UN 2811 6.1/PG 3

3.1 Caution Statement: P261; P280; P301 + P310; P305 + P351 + P338

3.1 WGK Germany: 3

3.1 Safety: Hazard Symbols:???Xn???
Risk Statements:
22:? Harmful if swallowed?
41:? Risk of serious damage to eyes?
20/21/22:? Harmful by inhalation, in contact with skin and if swallowed?
36/37/38:? Irritating to eyes, respiratory system and skin?
37/38:? Irritating to respiratory system and skin?
Safety Statements information:
9:? Keep container in a well-ventilated place?
26:? In case of contact with eyes, rinse immediately with plenty of water and seek medical advice?
36/37:? Wear suitable protective clothing and gloves?
36/37/39:? Wear suitable protective clothing, gloves and?

3.2 Specification: ?5-Bromo-2-pyridinecarbonitrile , its cas register number is 97483-77-7. It also can be called 5-Bromo-2-Cyanopyridine ; 5-bromopyridine-2-carbonitrile ; and 2-Pyridinecarbonitrile, 5-bromo- .

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Skin irritation, Category 2

Serious eye damage, Category 1

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H301 Toxic if swallowed H315 Causes skin irritation H318 Causes serious eye damage H335 May cause respiratory irritation
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.
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/... 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. P310 Immediately call a POISON CENTER/doctor/\u2026 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	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

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5. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

Predict 1H proton NMR

6. Synthesis Route

97483-77-7Total: 10 Synthesis Route

624-28-2 391 Suppliers

97483-77-7 319 Suppliers

Literatures:
Organic Letters, , vol. 6, # 26 p. 4905 - 4907
Yield: null

31181-90-5 160 Suppliers

97483-77-7 319 Suppliers

Literatures:
Wiles, Jason A.; Song, Yongsheng; Wang, Qiuping; Lucien, Edlaine; Hashimoto, Akihiro; Cheng, Jijun; Marlor, Christopher W.; Ou, Yangsi; Podos, Steven D.; Thanassi, Jane A.; Thoma, Christy L.; Deshpande, Milind; Pucci, Michael J.; Bradbury, Barton J. Bioorganic and Medicinal Chemistry Letters, 2006 , vol. 16, # 5 p. 1277 - 1281
Yield: ~99%

90145-48-5 28 Suppliers

97483-77-7 319 Suppliers

Literatures:
WO2012/76063 A1, ; Page/Page column 39-40 ; WO 2012/076063 A1
Yield: null

View all

7. Precursor and Product

precursor:

19158-51-1

2402-97-3

223463-13-6

31181-90-5

624-28-2

544-92-3

30766-11-1

7677-24-9

773837-37-9

90145-48-5

product :

88139-91-7

917910-75-9

880495-82-9

327056-62-2

31181-90-5

380380-63-2

39065-45-7

1179361-93-3

30766-11-1

1211584-19-8

173999-23-0

214701-49-2

811464-20-7

811464-25-2

871723-90-9

380380-59-6

41960-47-8

380380-60-9

856866-72-3

137178-88-2

845305-86-4

380380-64-3

View all

8. Other Information

8.0 Usage: It is employed as a pharmaceutical intermediate.

8.1 BRN: 5498624

8.2 Chemical Properties: Light yellow Cryst

8.3 Uses: 5-Bromo-2-pyridinecarbonitrile can be used in the synthesis of aza-terphenyl diamidine analogs, which exhibits potent antiprotozoal activity. It can also be used in the synthesis of pyridine-diketopyrrolopyrrole(PyDPP), a building block for preparing low band-gap copolymers for use as electron donor in polymer solar cells.

9. Computational chemical data

Molecular Weight: 183.008g/mol
Molecular Formula: C₆H₃BrN₂
Compound Is Canonicalized: True
XLogP3-AA: 1.6
Exact Mass: 181.94796
Monoisotopic Mass: 181.94796
Complexity: 137
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 36.7
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: AAADcQBjAAAAEAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHABAAAABqAjBFgQ8gJIIEACwBTRnRACigCAxAiQI2CA4ZLgIoOLAkZGEIAhggADIyh8QAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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5-Bromo-2-pyridinecarbonitrile