2-Bromo-2'-nitroacetophenone

C₈H₆BrNO₃CAS 6851-99-6244.04 g/mol

Open in Covalent MOL file

Alkyl halide Ketone Nitro

Properties

Molecular formula: C₈H₆BrNO₃
Molar mass: 244.04 g/mol
Exact mass: 242.9531 Da
logP: 2.17Crippen estimate
Polar surface area: 60.2 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 3

Hazards

Danger

H314 Causes severe skin burns and eye damage100% of notifiers
H318 Causes serious eye damage87% of notifiers

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, P501

Identifiers

CAS number

6851-99-6

SMILES

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

InChIKey

SGXUUCSRVVSMGK-UHFFFAOYSA-N

InChI

InChI=1S/C8H6BrNO3/c9-5-8(11)6-3-1-2-4-7(6)10(12)13/h1-4H,5H2

Weigh it out

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

Work with 2-Bromo-2'-nitroacetophenone

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-Nitrobenzoic acid552-16-955 % similar 2'-Nitroacetophenone577-59-355 % similar 2-Nitrobenzoyl chloride610-14-055 % similar 4-Nitroindan-1-one24623-25-454 % similar 2-Bromo-1-(3-nitro-4-phenylmethoxyphenyl)ethanone43229-01-252 % similar Methyl 2-nitrobenzoate606-27-951 % similar Ethyl o-nitrobenzoate610-34-451 % similar 2,2′-Dinitrobiphenyl2436-96-650 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-(4-Bromo-3-nitrophenyl)ethanone18640-58-9 3-Nitrophenacyl bromide2227-64-7 4-Nitrophenacyl bromide99-81-0

Elsewhere

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