1-Bromo-3-nitrobenzene

C₆H₄BrNO₂CAS 585-79-5202.01 g/mol

Open in Covalent MOL file

Aryl halide Nitro

Properties

Molecular formula: C₆H₄BrNO₂
Molar mass: 202.01 g/mol
Exact mass: 200.9425 Da
Melting point: 56 °C
Boiling point: 256 °C
logP: 2.36Crippen estimate
Polar surface area: 43.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed18.4% of notifiers
H312 Harmful in contact with skin14.3% of notifiers
H315 Causes skin irritation93.9% of notifiers
H319 Causes serious eye irritation93.9% of notifiers
H332 Harmful if inhaled16.3% of notifiers
H335 May cause respiratory irritation91.8% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure10.2% of notifiers

Aggregated from 49 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, 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

585-79-5

SMILES

O=[N+]([O-])c1cccc(Br)c1

InChIKey

FWIROFMBWVMWLB-UHFFFAOYSA-N

InChI

InChI=1S/C6H4BrNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H

Weigh it out

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

Names and synonyms

10 names

Benzene, 1-bromo-3-nitro-
m-Bromonitrobenzene
3-Nitrobromobenzene
m-Nitrobromobenzene
3-Bromonitrobenzene
m-Nitrophenyl bromide
NSC 7084
3-Bromo-1-nitrobenzene
3-Nitro-1-bromobenzene
3-Nitrophenyl bromide

Reactions

m-BROMONITROBENZENE (Benzene, 1-bromo-3-nitro-)product

Work with 1-Bromo-3-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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1,3-Dinitrobenzene99-65-069 % similar 1-Bromo-3,5-dinitrobenzene18242-39-264 % similar 3,5-Dibromonitro benzene6311-60-064 % similar 1-Fluoro-3-nitrobenzene402-67-563 % similar 1-Bromo-4-nitrobenzene586-78-759 % similar 3-Nitrochlorobenzene121-73-358 % similar 1-Bromo-3-chloro-5-nitrobenzene219817-43-358 % similar 3-Nitrobiphenyl2113-58-856 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Bromoisonicotinic acid13959-02-9 4-Bromopyridine-3-carboxylic acid15366-62-8 5-Bromonicotinic acid20826-04-4 6-Bromopyridine-2-carboxylic acid21190-87-4 3-Bromopyridine-2-carboxylic acid30683-23-9 4-Bromopyridine-2-carboxylic acid30766-03-1 5-Bromopyridine-2-carboxylic acid30766-11-1 2-Bromonicotinic acid35905-85-2

Elsewhere

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