Methyl 4-bromo-1H-pyrrole-2-carboxylate

C₆H₆BrNO₂CAS 934-05-4204.02 g/mol

Open in Covalent MOL file

Aryl halide Ester

Properties

Molecular formula: C₆H₆BrNO₂
Molar mass: 204.02 g/mol
Exact mass: 202.9582 Da
Melting point: 101 °C
logP: 1.56Crippen estimate
Polar surface area: 42.1 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed33.3% of notifiers
H312 Harmful in contact with skin33.3% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled33.3% of notifiers
H335 May cause respiratory irritation66.7% 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

934-05-4

SMILES

COC(=O)c1cc(Br)c[nH]1

InChIKey

ZXFCRVGOHJHZNF-UHFFFAOYSA-N

InChI

InChI=1S/C6H6BrNO2/c1-10-6(9)5-2-4(7)3-8-5/h2-3,8H,1H3

Weigh it out

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Names and synonyms

4 names

1H-Pyrrole-2-carboxylic acid, 4-bromo-, methyl ester
Pyrrole-2-carboxylic acid, 4-bromo-, methyl ester
Methyl 4-bromopyrrole-2-carboxylate
4-Bromo-1H-pyrrole-2-carboxylic acid methyl ester

Work with Methyl 4-bromo-1H-pyrrole-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

Methyl 5-bromo-2-oxo-1,2-dihydro-3-pyridinecarboxylate120034-05-162 % similar Methyl 3,5-dibromobenzoate51329-15-855 % similar Dimethyl 5-bromoisophthalate51760-21-555 % similar Dimethyl 4-bromopyridine-2,6-dicarboxylate162102-79-650 % similar Methyl 1H-imidazole-5-carboxylate17325-26-750 % similar Methyl 3-bromobenzoate618-89-349 % similar Methyl 4-bromobenzoate619-42-149 % similar Methyl 5-bromopyridine-3-carboxylate29681-44-547 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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