CAS 55758-02-6 3-Bromopyridine-2-carbonitrile (HCID 817694)

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Basic information

CAS: 55758-02-6
Standard SMILES: N#Cc1ncccc1Br
InChIKey: HCOPIUVJCIZALB-UHFFFAOYSA-N
Molecular formula: C6H3BrN2
Average molar mass: 183.01 g/mol
Monoisotopic mass: 181.9479602

Names & identifiers

Preferred name: 3-Bromopyridine-2-carbonitrile
IUPAC: 3-bromopyridine-2-carbonitrile
English name: 3-Bromo-2-cyanopyridine
Molecular formula: C6H3BrN2
Molecular weight: 183.01

Names & synonyms

3-bromopyridine-2-carbonitrileRefChem:499399624-977-33-Bromo-2-cyanopyridine55758-02-63-bromopicolinonitrile2-cyano-3-bromopyridine3-bromo-2-pyridinecarbonitrileMFCD026832883-Bromo-pyridine-2-carbonitrile2-Pyridinecarbonitrile, 3-bromo-bromopicolinonitrile

Show more names

Zinc00331841Nicotinic Acid Impurity 493-Bromo-2-cyanopyridine >3-Bromo-2-cyanopyridine 97+%3-Bromo-2-cyanopyridine, 98%,

3-bromopicolino-nitrileBromo-2-cyano-pyridine3-bromo-2-cyano-pyridine3-Bromo-pyridin-2-nitrileSCHEMBL391339orb2940194SCHEMBL7175463SCHEMBL29460191

Database identifiers

CAS: 55758-02-6
PubChem CID: 817694
DTXSID: DTXSID70355837
EC Number: 624-977-3
Nikkaji: J734.422H

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 36.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 137

Physicochemical properties

Melting point: 93 · 93-98 °C
Boiling point: 120 °C/4mm · 120°C/4mm
Density: 1.72 · 1.72±0.1 g/cm3(Predicted)
Flash point: 120 °C/4mm · 120°C/4mm
storage temp.: Inert atmosphere,Room Temperature
solubility: soluble in Dichloromethane, Ether, Ethyl Acetate, Methanol
form: Powder or Crystalline Powder
pka: -2.68 · -2.68±0.10(Predicted)
color: White to pale brown
InChI: InChI=1S/C6H3BrN2/c7-5-2-1-3-9-6(5)4-8/h1-3H
InChIKey: HCOPIUVJCIZALB-UHFFFAOYSA-N
SMILES: C1(C#N)=NC=CC=C1Br
CAS DataBase Reference: 55758 · 55758-02-6(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (89.6%): 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 48 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 (89.6%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
wgk: 3
ridadr: UN3439
hs_code: 29333990
risk_code: 22-37/38-41
Signal word: Danger
Symbol(GHS): GHS05,GHS06
hazard_code: Xi,Xn
hazard_note: Irritant
safety_code: 26-39
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)

Chemistry & industry

Applications

Uses3-Bromopyridine-2-carbonitrile is a biochemical reagent that can be used as a biological material or organic compound for life science related research.