CAS 360576-01-8 6-Bromo-benzo[b]thiophene-2-carboxylic acid methyl ester (HCID 22474078)

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Basic information

CAS: 360576-01-8
Standard SMILES: COC(=O)c1cc2ccc(Br)cc2s1
InChIKey: SFDVDNLBYGHFNF-UHFFFAOYSA-N
Molecular formula: C10H7BrO2S
Average molar mass: 271.13 g/mol
Monoisotopic mass: 269.93501256

Names & identifiers

Preferred name: 6-Bromo-benzo[b]thiophene-2-carboxylic acid methyl ester
IUPAC: methyl 6-bromo-1-benzothiophene-2-carboxylate
English name: 6-Bromo-benzo[b]thiophene-2-carboxy lic acid methyl ester
Molecular formula: C10H7BrO2S
Molecular weight: 271.13

Names & synonyms

6-Bromo-benzo[b]thiophene-2-carboxylic acid methyl ester6-Bromo-benzo(b)thiophene-2-carboxylic acid methyl esterRefChem:541192692-362-7360576-01-8Methyl 6-bromobenzo[b]thiophene-2-carboxylateMethyl 6-bromo-1-benzothiophene-2-carboxylateMFCD073715416-bromobenzothiophene-2-carboxylic acid methyl ester6-BROMO-BENZO[B]THIOPHENE-2-CARBOXY LIC ACID METHYL ESTERmethyl 6-bromobenzothiophene-2-carboxylatemethyl6-bromobenzo[b]thiophene-2-carboxylate

Show more names

6-bromo-benzo[b]thiophene-2-carboxyLMethyl 6-BroMobenzo[b]thiophene-2-carboxyPiperazine,1-(3-chlorophenyl)-,hydrochloride(1:4)6-BroMo-1-benzothiophene-2-carboxylic Acid Methyl EsterBenzo[b]thiophene-2-carboxylic acid, 6-bromo-, methyl esterMethyl 6-bromo-1-benzothiophene-2-carboxylate, 6-Bromo-2-(methoxycarbonyl)benzo[b]thiophene

DTXSID50625904CS1251SY104145AMY5738SCHEMBL497904SCHEMBL29445391AKOS005073408LA-0701

Properties

Computed structural properties

XLogP: 3.8
Topological polar surface area: 54.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 234

Physicochemical properties

Melting point: 117 · 117-119°
Boiling point: 358.9 · 358.9±22.0 °C(Predicted)
Density: 1.622 · 1.622±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C(protect from light)
form: powder
color: Off-white
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P271-P280
HazardClass: IRRITANT
HS Code: 2934999090 · 2934999090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302+H312+H332 (100%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

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)

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

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

hs_code: 2934999090
Signal word: Warning
Symbol(GHS): GHS07
hazard_class: IRRITANT
Hazard statements: H315-H319-H335
Precautionary statements: P261-P271-P280

Chemistry & industry

Applications

Uses6-Bromobenzo[b]thiophene-2-carboxylic acid methyl ester is used in the synthesis of benzothiophene derivatives as histone deacetylase inhibitors.