1-Bromo-4-methyl-2-nitrobenzene

C₇H₆BrNO₂CAS 5326-34-1216.03 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: 30.2–31.2 °C
Boiling point: 147–148 °C (at 13 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 swallowed15.2% of notifiers
H312 Harmful in contact with skin10.9% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.8% of notifiers

Aggregated from 46 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

5326-34-1

SMILES

Cc1ccc(Br)c([N+](=O)[O-])c1

InChIKey

UPBUTKQMDPHQAQ-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

5 names

Benzene, 1-bromo-4-methyl-2-nitro-
Toluene, 4-bromo-3-nitro-
2-Bromo-5-methylnitrobenzene
4-Bromo-3-nitrotoluene
NSC 289

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

3,4-Dinitrotoluene610-39-968 % similar 2,5-Dibromonitrobenzene3460-18-264 % similar 1-Bromo-2,4-dinitrobenzene584-48-564 % similar 1,4-Dimethyl-2-nitrobenzene89-58-764 % similar 1-Bromo-4-fluoro-2-nitrobenzene446-09-362 % similar 4-Methyl-2-nitrophenol119-33-560 % similar 1-Bromo-4-chloro-2-nitrobenzene41513-04-660 % similar 4-Fluoro-3-nitrotoluene446-11-760 % 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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