2-Bromo-1-(3-nitro-4-phenylmethoxyphenyl)ethanone

C₁₅H₁₂BrNO₄CAS 43229-01-2350.17 g/mol

Open in Covalent MOL file

Alkyl halide Ether Ketone Nitro

Properties

Molecular formula: C₁₅H₁₂BrNO₄
Molar mass: 350.17 g/mol
Exact mass: 348.9950 Da
Melting point: 135–137 °C
logP: 3.75Crippen estimate
Polar surface area: 69.4 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 6

Hazards

Danger

H302 Harmful if swallowed16.7% of notifiers
H315 Causes skin irritation33.3% of notifiers
H318 Causes serious eye damage16.7% of notifiers
H319 Causes serious eye irritation16.7% of notifiers
H335 May cause respiratory irritation16.7% of notifiers
H370 Causes damage to organs16.7% of notifiers
H400 Very toxic to aquatic life33.3% of notifiers
H410 Very toxic to aquatic life with long lasting effects33.3% of notifiers
H412 Harmful to aquatic life with long lasting effects16.7% of notifiers

Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P308+P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

43229-01-2

SMILES

O=C(CBr)c1ccc(OCc2ccccc2)c([N+](=O)[O-])c1

InChIKey

PBAAKBQGBSUCTG-UHFFFAOYSA-N

InChI

InChI=1S/C15H12BrNO4/c16-9-14(18)12-6-7-15(13(8-12)17(19)20)21-10-11-4-2-1-3-5-11/h1-8H,9-10H2

Weigh it out

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

Names and synonyms

8 names

2-Bromo-1-[3-nitro-4-(phenylmethoxy)phenyl]ethanone
Ethanone, 2-bromo-1-[3-nitro-4-(phenylmethoxy)phenyl]-
4′-(Benzyloxy)-2-bromo-3′-nitroacetophenone
2-Bromo-4′-Benzyloxy-3′-nitroacetophenone
2-Bromo-1-(3-nitro-4-benzyloxyphenyl)ethanone
1-(Benzyloxy)-2-nitro-4-(2-bromoacetyl)benzene
4′-Benzyloxy-3′-nitro-2-bromoacetophenone
1-(4-(Benzyloxy)-3-nitrophenyl)-2-bromoethanone

Work with 2-Bromo-1-(3-nitro-4-phenylmethoxyphenyl)ethanone

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

1-[3-Nitro-4-(phenylmethoxy)phenyl]ethanone14347-05-871 % similar 2-[3-Nitro-4-(phenylmethoxy)phenyl]oxirane51582-41-357 % similar 1-(4-((4-Fluorobenzyl)oxy)-3-nitrophenyl)ethanone175136-24-055 % similar 3-Nitrophenacyl bromide2227-64-753 % similar 2-Bromo-2'-nitroacetophenone6851-99-652 % similar 4-Nitrophenacyl bromide99-81-051 % similar 1-(Benzyloxy)-2-methyl-3-nitrobenzene20876-37-350 % similar 2-Bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-one4629-54-349 % similar

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

Elsewhere

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