CAS 573675-25-9 5-Bromo-3-nitropyridine-2-carbonitrile (HCID 2769698)

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Basic information

CAS: 573675-25-9
Standard SMILES: N#Cc1ncc(Br)cc1[N+](=O)[O-]
InChIKey: OBVYONPVHIOJJZ-UHFFFAOYSA-N
Molecular formula: C6H2BrN3O2
Average molar mass: 228 g/mol
Monoisotopic mass: 226.9330384

Names & identifiers

Preferred name: 5-Bromo-3-nitropyridine-2-carbonitrile
IUPAC: 5-bromo-3-nitropyridine-2-carbonitrile
English name: 5-Bromo-3-nitropyridine-2-carbonitrile
Molecular formula: C6H2BrN3O2
Molecular weight: 228

Names & synonyms

5-Bromo-3-nitropyridine-2-carbonitrileRefChem:533585629-442-8573675-25-95-Bromo-2-Cyano-3-Nitropyridine5-bromo-3-nitropicolinonitrileMFCD066575515-bromo-3-nitro-pyridine-2-carbonitrileC6H2BrN3O22-Pyridinecarbonitrile, 5-bromo-3-nitro-2-CYANO-3-NITRO-5-BROMOPYRIDINE5-Bromo-3nitropicolinonitrile

Show more names

6500/20KG DZ5-Bromo-2-cyano-3-nitropy...5-Bromo-2-Cyano-3-Nitropyridne5-BROMO-3-NITRO-2-CYANOPYRIDINE2-Cyano-5-bromo-3-nitropyridine5-Bromo-3-nitropyridin-2-carbonitrile5-Bromo-3-nitro-2-pyridinecarbonitrile

5-Bromo3-nitropicolinonitrileSCHEMBL13284185-Bromo-3-nitro-2-cynopyridineDTXSID30377838OBVYONPVHIOJJZ-UHFFFAOYSA-NGEO-02510SBB055558AKOS005254685

Database identifiers

CAS: 573675-25-9
PubChem CID: 2769698
DTXSID

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 82.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 231

Physicochemical properties

Melting point: 101 · 101-106 °C
Boiling point: 348.9 · 348.9±42.0 °C(Predicted)
Density: 1.92 · 1.92±0.1 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
pka: -6.71 · -6.71±0.20(Predicted)
form: powder to crystal
color: Light orange to Yellow to Green
InChI: InChI=1S/C6H2BrN3O2/c7-4-1-6(10(11)12)5(2-8)9-3-4/h1,3H
InChIKey: OBVYONPVHIOJJZ-UHFFFAOYSA-N
SMILES: C1(C#N)=NC=C(Br)C=C1[N+]([O-])=O
CAS DataBase Reference: 573675 · 573675-25-9(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS06
Signal word: Danger
Hazard statements

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 2.3% (1 of 44) of reports.

Danger

H301 (95.5%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (95.5%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
wgk: 3
ridadr: UN 2811 6.1/PG 3
hs_code: 29333990
risk_code: 20/21-25-37/38-41
Signal word: Danger
Symbol(GHS): GHS05,GHS06
hazard_code: T,Xi
hazard_note: Toxic
safety_code: 26-36/37/39-45
hazard_class: IRRITANT
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-H312+H332-H315-H318-H335