4-Bromo-2,3-dimethyl-6-nitroaniline

C₈H₉BrN₂O₂CAS 108485-13-8245.08 g/mol

Open in Covalent MOL file

Aryl halide Nitro Primary amine

Properties

Molecular formula: C₈H₉BrN₂O₂
Molar mass: 245.08 g/mol
Exact mass: 243.9847 Da
logP: 2.56Crippen estimate
Polar surface area: 69.2 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed20% of notifiers
H302 Harmful if swallowed80% of notifiers
H311 Toxic in contact with skin20% of notifiers
H312 Harmful in contact with skin80% of notifiers
H331 Toxic if inhaled20% of notifiers
H332 Harmful if inhaled80% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P262, P264, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P316, P317, P321, P330, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

108485-13-8

SMILES

CC1=C(C=C(C(=C1C)N)[N+](=O)[O-])Br

InChIKey

XRYVCCUUPIZPMI-UHFFFAOYSA-N

InChI

InChI=1S/C8H9BrN2O2/c1-4-5(2)8(10)7(11(12)13)3-6(4)9/h3H,10H2,1-2H3

Weigh it out

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

Work with 4-Bromo-2,3-dimethyl-6-nitroaniline

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-Bromo-4-methyl-6-nitrobenzenamine827-24-763 % similar 2-Bromo-4,6-dinitroaniline1817-73-858 % similar 2,4-Dibromo-6-nitroaniline827-23-658 % similar 2-Bromo-6-nitrotoluene55289-35-557 % similar 2-Bromo-4-fluoro-6-nitroaniline10472-88-556 % similar 1-Bromo-5-fluoro-2-methyl-3-nitrobenzene502496-33-556 % similar 4-Amino-2,6-dinitrotoluene19406-51-056 % similar 3-Fluoro-2-methyl-6-nitroaniline485832-96-055 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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