Methyl 4-bromo-3-nitrobenzoate

C₈H₆BrNO₄CAS 2363-16-8260.04 g/mol

Open in Covalent MOL file

Aryl halide Ester Nitro

Properties

Molecular formula: C₈H₆BrNO₄
Molar mass: 260.04 g/mol
Exact mass: 258.9480 Da
logP: 2.14Crippen estimate
Polar surface area: 69.4 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation75% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

2363-16-8

SMILES

COC(=O)C1=CC(=C(C=C1)Br)[N+](=O)[O-]

InChIKey

BNNDHGPPQZVKMX-UHFFFAOYSA-N

InChI

InChI=1S/C8H6BrNO4/c1-14-8(11)5-2-3-6(9)7(4-5)10(12)13/h2-4H,1H3

Weigh it out

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

Work with Methyl 4-bromo-3-nitrobenzoate

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

Dimethyl nitroterephthalate5292-45-573 % similar Methyl 4-chloro-3-nitrobenzoate14719-83-671 % similar Methyl 3-nitro-4-methylbenzoate7356-11-871 % similar Methyl 4-fluoro-3-nitrobenzoate329-59-969 % similar Methyl 4-amino-3-nitrobenzoate3987-92-669 % similar Methyl 4-iodo-3-nitrobenzoate89976-27-269 % similar Methyl 4-hydroxy-3-nitrobenzoate99-42-369 % similar Methyl 3-methyl-4-nitrobenzoate24078-21-567 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Methyl 2-bromo-4-nitrobenzoate100959-22-6 5-Bromo-2-methyl-3-nitrobenzoic acid107650-20-4 4-Bromomethyl-3-nitrobenzoic acid55715-03-2 Methyl 3-bromo-5-nitrobenzoate6307-87-5 Methyl 2-bromo-5-nitrobenzoate6942-36-5 5'-Bromo-2'-hydroxy-3'-nitroacetophenone70978-54-0 Methyl 5-bromo-2-nitrobenzoate883554-93-6

Elsewhere

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