Methyl 5-bromothiophene-2-carboxylate

C₆H₅BrO₂SCAS 62224-19-5221.07 g/mol

Open in Covalent MOL file

Aryl halide Ester

Properties

Molecular formula: C₆H₅BrO₂S
Molar mass: 221.07 g/mol
Exact mass: 219.9194 Da
logP: 2.30Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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, P501

Identifiers

CAS number

62224-19-5

SMILES

COC(=O)C1=CC=C(S1)Br

InChIKey

QLWUHAQCKDHUNL-UHFFFAOYSA-N

InChI

InChI=1S/C6H5BrO2S/c1-9-6(8)4-2-3-5(7)10-4/h2-3H,1H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names

5-Bromo-thiophene-2-carboxylic acid methyl ester

Work with Methyl 5-bromothiophene-2-carboxylate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Ethyl 5-bromothiophene-2-carboxylate5751-83-763 % similar Methyl 5-chlorothiophene-2-carboxylate35475-03-759 % similar Methyl 5-formylthiophene-2-carboxylate67808-64-456 % similar 2-Acetyl-5-bromothiophene5370-25-255 % similar Methyl 2-bromothiazole-5-carboxylate54045-74-851 % similar Methyl 5-nitro-2-thiophenecarboxylate5832-01-951 % similar 5-Bromothiophene-2-carboxylic acid7311-63-950 % similar 5-Bromo-benzo(b)thiophene-2-carboxylic acid methyl ester7312-11-049 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methyl 3-bromothiophene-2-carboxylate26137-08-6 Methyl 4-bromothiophene-2-carboxylate62224-16-2

Elsewhere

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