5-Bromo-2-hydroxypyridine-3-carbonitrile

HCID 7204870

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Basic information

CAS: 405224-22-8
Standard SMILES: N#Cc1cc(Br)c[nH]c1=O
InChIKey: SWTLLSLCDHXNIU-UHFFFAOYSA-N
Molecular formula: C6H3BrN2O
Average molar mass: 199 g/mol
Monoisotopic mass: 197.94287482

Names & identifiers

Preferred name: 5-Bromo-2-hydroxypyridine-3-carbonitrile
IUPAC: 5-bromo-2-oxo-1H-pyridine-3-carbonitrile
English name: 5-Bromo-3-cyano-2-hydroxypyridine
Molecular formula: C6H3BrN2O
Molecular weight: 199

Names & synonyms

5-bromo-2-hydroxypyridine-3-carbonitrileRefChem:533260800-559-8405224-22-85-Bromo-2-hydroxynicotinonitrile5-BROMO-3-CYANO-2(1H)-PYRIDINONE5-Bromo-3-Cyano-2-Hydroxypyridine5-bromo-2-oxo-1H-pyridine-3-carbonitrile5-bromo-2-oxo-1,2-dihydropyridine-3-carbonitrileMFCD07363806MFCD131848283-Pyridinecarbonitrile, 5-bromo-1,2-dihydro-2-oxo-

Show more names

5-bromo-2-hydroxynicotino...5-BROMO-3-CAYNO-2(1H)-PYRIDINONE5-Bromo-2-hydroxynicotinonitrile98%5-Bromo-2-hydroxynicotinonitrile 98%5-Bromo-3-cyano-2-hydroxypyridine 98%5-BROMO-2-HYDROXY-3-PYRIDINECARBONITRILE

5-bromo-2-hydroxy-pyridine-3-carbonitrileSCHEMBL459834SCHEMBL3069301DTXSID10428392SWTLLSLCDHXNIU-UHFFFAOYSA-N5-bromo-3-cyano-2(1h)-pyridoneSBB092404AKOS005072724

Database identifiers

CAS: 405224-22-8
PubChem CID: 7204870
DTXSID: DTXSID10428392
EC Number: 800-559-8
Nikkaji: J2.055.157G

Properties

Computed structural properties

XLogP: 0.5
Topological polar surface area: 52.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 281

Physicochemical properties

Melting point: 219 · 219-221
Boiling point: 292.1 · 292.1±40.0 °C(Predicted)
Density: 1.84 · 1.84±0.1 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
form: solid
pka: 6.87 · 6.87±0.10(Predicted)
color: Beige
InChI: InChI=1S/C6H3BrN2O/c7-5-1-4(2-8)6(10)9-3-5/h1,3H,(H,9,10)
InChIKey: SWTLLSLCDHXNIU-UHFFFAOYSA-N
SMILES: C1(=O)NC=C(Br)C=C1C#N
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H332-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338
Hazard Codes: Xi
Hazard Note: Irritant/Keep Cold
HazardClass: IRRITANT
HS Code: 2933399990 · 2933399990

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.