Methyl 3-bromothiophene-2-carboxylate

HCID 2740074CAS 26137-08-6

Substructure search Find similar structures

Basic information

Standard SMILES: COC(=O)c1sccc1Br
InChIKey: PEGSJNCGPSIJOX-UHFFFAOYSA-N
Molecular formula: C6H5BrO2S
Average molar mass: 221.07 g/mol
Monoisotopic mass: 219.9193625

Names & identifiers

Preferred name: Methyl 3-bromothiophene-2-carboxylate
IUPAC: methyl 3-bromothiophene-2-carboxylate
English name: Methyl 3-bromothiophene-2-carboxylate
Molecular formula: C6H5BrO2S
Molecular weight: 221.07

Names & synonyms

methyl 3-bromothiophene-2-carboxylate26137-08-6DTXSID60372351RefChem:354917DTXCID60323383862-002-52-THIOPHENECARBOXYLIC ACID, 3-BROMO-, METHYL ESTERMFCD001738393-Bromothiophene-2-carboxylic acid methyl ester2-methoxycarbonyl-3-bromothiopheneHMS1449C06Methyl-3-bromothiophene carboxylate

Show more names

JACS-26137-08-6RARECHEM AL BF 0362METHYL 3-BROMOTHIOPH3-broMo-2-thiophenecarboxylateMethyl 3-Bromothiophene-2-carboxylate >Methyl 3-bromothiophene-2-carboxylate ,97%Methyl 3-Bromothiophene-2-carboxylate, >=98%3-BroMo-thiophene-2-carboxylicacidMethylester3-bromo-2-thiophenecarboxylic acid methyl ester

CS-W002470FS-2684PB25989IDI1_017773M2590EN300-111456Methyl3-bromothiophene-2-carboxylateMaybridge3_006386

Database identifiers

CAS: 26137-08-6
PubChem CID: 2740074
DTXSID: DTXSID60372351
EC Number: 862-002-5
Nikkaji: J1.360.599H

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 54.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 10
Formal charge: 0
Complexity: 140

Physicochemical properties

Melting point: 50 °C · 50 °C
Boiling point: 112 · 112/4mm
Density: 1.662 · 1.662±0.06 g/cm3(Predicted)
storage temp.: -20 °C · Keep in dark place,Sealed in dry,Store in freezer, under -20°C
form: Solid
color: White
Water Solubility: Slightly soluble in water.
InChI: InChI=1S/C6H5BrO2S/c1-9-6(8)5-4(7)2-3-10-5/h2-3H,1H3
InChIKey: PEGSJNCGPSIJOX-UHFFFAOYSA-N
SMILES: C1(C(OC)=O)SC=CC=1Br
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37/39
Hazard Note: Irritant
HS Code: 29349990 · 29349990

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)

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