3-Bromo-2-nitrotoluene

C₇H₆BrNO₂CAS 52414-97-8216.03 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
logP: 2.67Crippen estimate
Polar surface area: 43.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed66.7% of notifiers
H312 Harmful in contact with skin66.7% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled66.7% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 3 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

52414-97-8

SMILES

CC1=C(C(=CC=C1)Br)[N+](=O)[O-]

InChIKey

XDKMDDOCVPNVMB-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

1 names

Benzene, 1-bromo-3-methyl-2-nitro-

Work with 3-Bromo-2-nitrotoluene

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

2,6-Dimethylnitrobenzene81-20-975 % similar 2,3-Dinitrotoluene602-01-766 % similar 1-Chloro-3-methyl-2-nitrobenzene5367-26-064 % similar 1-Fluoro-3-methyl-2-nitrobenzene3013-27-262 % similar 3-Methyl-2-nitrophenol4920-77-862 % similar 1-Bromo-3-methoxy-2-nitrobenzene500298-30-660 % similar 1-Methoxy-3-methyl-2-nitrobenzene5345-42-660 % similar 3-Bromo-2-nitroaniline7138-15-059 % 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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