Methyl 6-(bromomethyl)nicotinate

C₈H₈BrNO₂CAS 131803-48-0230.06 g/mol

Open in Covalent MOL file

Alkyl halide Ester

Properties

Molecular formula: C₈H₈BrNO₂
Molar mass: 230.06 g/mol
Exact mass: 228.9738 Da
logP: 1.76Crippen estimate
Polar surface area: 39.2 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

Danger

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled66.7% of notifiers
H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H318 Causes serious eye damage33.3% of notifiers
H319 Causes serious eye irritation66.7% 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, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

131803-48-0

SMILES

COC(=O)C1=CN=C(C=C1)CBr

InChIKey

IRQSKJQDKUAART-UHFFFAOYSA-N

InChI

InChI=1S/C8H8BrNO2/c1-12-8(11)6-2-3-7(4-9)10-5-6/h2-3,5H,4H2,1H3

Weigh it out

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

Names and synonyms

1 names

6-Bromomethyl-nicotinic acid methyl ester

Work with Methyl 6-(bromomethyl)nicotinate

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

2-Chloromethylpyridine-5-carboxylic acid methyl ester49668-90-868 % similar 6-Hydroxymethyl-nicotinic acid methyl ester56026-36-968 % similar Methyl 6-bromopyridine-3-carboxylate26218-78-061 % similar Methyl 4-(bromomethyl)benzoate2417-72-359 % similar Dimethyl pyridine-2,5-dicarboxylate881-86-759 % similar Methyl 6-methylnicotinate5470-70-258 % similar 6-Fluoronicotinic acid methyl ester1427-06-156 % similar Methyl 6-methoxynicotinate26218-80-456 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methyl 4-amino-3-bromobenzoate106896-49-5 2-Amino-3-bromo-5-methylbenzoic acid13091-43-5 Methyl 2-amino-4-bromobenzoate135484-83-2 Ethyl 3-bromopyridine-4-carboxylate13959-01-8 2-Amino-5-bromo-3-methylbenzoic acid206548-13-2 Ethyl 5-bromopyridine-3-carboxylate20986-40-7 Ethyl 6-bromopicolinate21190-88-5 Methyl 5-bromo-3-methylpicolinate213771-32-5

Elsewhere

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