CAS 1161776-13-1 1-(2-Bromo-1,3-thiazol-5-yl)ethan-1-one (HCID 57562813)

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Basic information

CAS: 1161776-13-1
Standard SMILES: CC(=O)c1cnc(Br)s1
InChIKey: XGHAHIKODQEJTA-UHFFFAOYSA-N
Molecular formula: C5H4BrNOS
Average molar mass: 206.06 g/mol

Names & identifiers

Preferred name: 1-(2-Bromo-1,3-thiazol-5-yl)ethan-1-one
IUPAC: 1-(2-bromo-1,3-thiazol-5-yl)ethanone
English name: 1-(2-Bromothiazol-5-yl)ethanone
Molecular formula: C5H4BrNOS
Molecular weight: 206.06

Names & synonyms

1161776-13-11-(2-bromo-1,3-thiazol-5-yl)ethan-1-oneRefChem:421549835-713-31-(2-Bromothiazol-5-yl)ethanone1-(2-bromo-1,3-thiazol-5-yl)ethanoneEthanone, 1-(2-bromo-5-thiazolyl)-1-(2-Bromo-5-thiazolyl)ethanoneMFCD131899891-(2-bromothiazol-5-yl)ethan-1-one1-(2-Bromo-thiazol-5-yl)-ethanoneSCHEMBL854956

Show more names

1-(2-bromo-thiazole-5-yl)ethylone

XGHAHIKODQEJTA-UHFFFAOYSA-NAKOS022176665AB69536AS-49946SY0604611-(2-BROMO-THIAZOL-5-YL)ETHANONEDB-362727CS-0155077

Database identifiers

CAS: 1161776-13-1
PubChem CID: 57562813
EC Number: 835-713-3

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 58.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 130

Physicochemical properties

Boiling point: 263.8 · 263.8±13.0 °C(Predicted)
Density: 1.719 · 1.719±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: -1.23 · -1.23±0.10(Predicted)
Appearance: White to light yellow Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338

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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.