2-Bromo-1-methyl-4-nitrobenzene

C₇H₆BrNO₂CAS 7745-93-9216.03 g/mol

Open in Covalent MOL file

Aryl halide Nitro

Properties

Molecular formula: C₇H₆BrNO₂
Molar mass: 216.03 g/mol
Exact mass: 214.9582 Da
Melting point: 78 °C
Boiling point: 175 °C (at 38 Torr)
logP: 2.67Crippen estimate
Polar surface area: 43.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin12.2% of notifiers
H315 Causes skin irritation18.4% of notifiers
H319 Causes serious eye irritation18.4% of notifiers
H335 May cause respiratory irritation14.3% of notifiers

Aggregated from 49 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

7745-93-9

SMILES

Cc1ccc([N+](=O)[O-])cc1Br

InChIKey

XFZFJQHXWJIBQV-UHFFFAOYSA-N

InChI

InChI=1S/C7H6BrNO2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,1H3

Weigh it out

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

Names and synonyms

9 names

Benzene, 2-bromo-1-methyl-4-nitro-
Toluene, 2-bromo-4-nitro-
2-Bromo-4-nitrotoluene
1-Bromo-2-methyl-5-nitrobenzene
4-Nitro-2-bromotoluene
NSC 402166
3-Bromo-4-methylnitrobenzene
3-Bromo-4-methyl-1-nitrobenzene
o-Bromo-p-nitrotoluene

Work with 2-Bromo-1-methyl-4-nitrobenzene

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-Bromo-2-methyl-4-nitrobenzene7149-70-475 % similar 4-Nitro-o-xylene99-51-468 % similar 2,4-Dinitrotoluene121-14-264 % similar 2-Iodo-1-methyl-4-nitrobenzene7745-92-862 % similar 2-Chloro-4-nitrotoluene121-86-860 % similar 2-Bromo-4-nitrobenzenamine13296-94-160 % similar 2-Fluoro-1-methyl-4-nitrobenzene1427-07-260 % similar 2-Bromo-1-chloro-4-nitrobenzene16588-26-460 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Nitrobenzyl bromide100-11-8 5-Bromo-2-methoxypyridine-3-carbaldehyde103058-87-3 2-(5-Bromopyridin-2-yl)acetic acid192642-85-6 2-Amino-6-bromobenzoic acid20776-48-1 2-Amino-4-bromobenzoic acid20776-50-5 2-Amino-3-bromobenzoic acid20776-51-6 2-Bromo-isonicotinic acid methyl ester26156-48-9 Methyl 6-bromo-2-pyridinecarboxylate26218-75-7

Elsewhere

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