Basic information
- CAS
97483-77-7- Standard SMILES
N#Cc1ccc(Br)cn1- InChIKey
DMSHUVBQFSNBBL-UHFFFAOYSA-N- Molecular formula
- C6H3BrN2
- Average molar mass
- 183.01 g/mol
- Monoisotopic mass
- 181.9479602
Names & identifiers
- Preferred name
- 5-Bromopyridine-2-carbonitrile
- IUPAC
- 5-bromopyridine-2-carbonitrile
- English name
- 5-Bromo-2-pyridinecarbonitrile
- Molecular formula
- C6H3BrN2
- Molecular weight
- 183.01
Names & synonyms
5-bromopyridine-2-carbonitrileRefChem:534093628-634-997483-77-75-Bromo-2-Cyanopyridine5-bromopicolinonitrile5-Bromo-2-pyridinecarbonitrile2-cyano-5-bromopyridine3-bromo-6-pyridinecarbonitrileMFCD00234144Tedizolid Impurity 235-bromo-pyridine-2-carbonitrile
Show more names
2-PYRIDITorezolid-12IFLAB-BB F1926-0030Tedizolid Impurity 40Tedizolid Impurity 65Tedizolid impurity5872-CYANO-5-BROMOPYRIDIN
2-pyridinecarbonitrile, 5-bromo-Torezolid Impurity 13;5-Bromo-2-cyanopyridineTedizolid impurityTedizolid Intermediates5-bromo 2-cyanopyridine6-cyano-3-bromopyridine5-bromo-2-cyano-pyridine3-Bromo-6-cyano-pyridine
Database identifiers
- CAS
97483-77-7- PubChem CID
- 817154
- DTXSID
DTXSID50355754- EC Number
- 628-634-9
- Nikkaji
- J1.944.665D
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 36.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 137
Physicochemical properties
- Melting point
- 128 · 128-132 °C (lit.)
- Boiling point
- 100 · 100-110 °C/3 mmHg (lit.)
- Density
- 1.72 · 1.72±0.1 g/cm3(Predicted)
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- Soluble in dichloromethane, ether, ethyl acetate and methanol
- pka
- -2.68 · -2.68±0.10(Predicted)
- form
- powder to crystal
- color
- White to Light yellow to Light orange
- BRN
- 5498624 · 5498624
- InChI
- InChI=1S/C6H3BrN2/c7-5-1-2-6(3-8)9-4-5/h1-2,4H
- InChIKey
- DMSHUVBQFSNBBL-UHFFFAOYSA-N
- SMILES
- C1(C#N)=NC=C(Br)C=C1
- CAS DataBase Reference
- 97483 · 97483-77-7(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301-H315-H318-H335
- Precautionary statements
- 280 · P280-P301+P310+P330-P302+P352-P305+P351+P338+P310
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- Hazard Codes
- Xn,T,Xi
- Risk Statements
- 22 · 22-37/38-41-36/37/38-20/21/22-43
- Safety Statements
- 26 · 26-36/37/39-36/37-9
- RIDADR
- 2811 · UN 2811 6.1/PG 3
- WGK Germany
- 3 · 3
- Hazard Note
- Harmful
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29339900 · 29339900
- Storage Class
- 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- 3 OralEye · Acute Tox. 3 OralEye Dam. 1Skin Irrit. 2STOT SE 3
- Limited Quantities
- 5 kg · 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
Danger
H301 (89.8%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 49 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (89.8%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- ridadr
- UN 2811 6.1/PG 3
- hs_code
- 29339900
- risk_code
- 22-37/38-41-36/37/38-20/21/22-43
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS06
- hazard_code
- Xn,T,Xi
- hazard_note
- Harmful
- safety_code
- 26-36/37/39-36/37-9
- hazard_class
- 6.1
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H301-H315-H318-H335
- Limited Quantities
- 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Hazard Classifications
- Acute Tox. 3 OralEye Dam. 1Skin Irrit. 2STOT SE 3
- Precautionary statements
- P280-P301+P310+P330-P302+P352-P305+P351+P338+P310
Chemistry & industry
Applications
Uses5-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.
Upstream & downstream products
Downstream products
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Related reactions
111 records
Compound notes
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