CAS 56355-61-4 Methyl 2-bromo-5-methyl-1,3-thiazole-4-carboxylate (HCID 22493969)

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Basic information

CAS: 56355-61-4
Standard SMILES: COC(=O)c1nc(Br)sc1C
InChIKey: YMKSUNUZQDIVIE-UHFFFAOYSA-N
Molecular formula: C6H6BrNO2S
Average molar mass: 236.09 g/mol
Monoisotopic mass: 234.93026

Names & identifiers

Preferred name: Methyl 2-bromo-5-methyl-1,3-thiazole-4-carboxylate
IUPAC: methyl 2-bromo-5-methyl-1,3-thiazole-4-carboxylate
English name: 2-Bromo-4-(methoxycarbonyl)-5-methyl-1,3-thiazole
Molecular formula: C6H6BrNO2S
Molecular weight: 236.09

Names & synonyms

56355-61-4Methyl 2-bromo-5-methyl-1,3-thiazole-4-carboxylateDTXSID30626171RefChem:354132DTXCID70576924803-834-0Methyl 2-bromo-5-methylthiazole-4-carboxylateMFCD14702517SCHEMBL1199384AKOS015852097FS-5186SY110326

Show more names

Methyl 2-bromo-5-methy thiazole-4-carboxylate2-Bromo-4-(methoxycarbonyl)-5-methyl-1,3-thiazole4-Thiazolecarboxylic acid, 2-bromo-5-methyl-, methyl ester

CS-0054983AMY3249Methyl2-bromo-5FT-0685514Methyl-2-Bromo-5-methyl-thiazole-4-carboxylateGCA35561DB-360891Methyl2-bromo-5-methylthiazole-4-carboxylate

Database identifiers

CAS: 56355-61-4
PubChem CID: 22493969
DTXSID: DTXSID30626171
EC Number: 803-834-0

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 67.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 167

Physicochemical properties

Boiling point: 271.8 · 271.8±20.0 °C(Predicted)
Density: 1.656 · 1.656±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: solid
pka: -1.16 · -1.16±0.10(Predicted)
Appearance: White to off-white Solid
InChI: 1S/C6H6BrNO2S/c1-3-4(5(9)10-2)8-6(7)11-3/h1-2H3
InChIKey: YMKSUNUZQDIVIE-UHFFFAOYSA-N
SMILES: COC(=O)c1nc(Br)sc1C
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301
Precautionary statements: 301 · P301+P310
Hazard Codes: T
Risk Statements

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H301 (97.5%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (97.5%)

Safety data

wgk: 3
ridadr: UN 2811 6.1 / PGIII
hs_code: 2934100090
risk_code: 25
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: T
safety_code: 45
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard statements: H301
Hazard Classifications: Acute Tox. 3 Oral
Precautionary statements: P301+P310