1-Bromo-2,4-dimethyl-5-nitrobenzene

C₈H₈BrNO₂CAS 69383-59-1230.06 g/mol

Open in Covalent MOL file

Aryl halide Nitro

Properties

Molecular formula: C₈H₈BrNO₂
Molar mass: 230.06 g/mol
Exact mass: 228.9738 Da
logP: 2.97Crippen 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 skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the 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

69383-59-1

SMILES

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

InChIKey

HYYJANCKMGXHLQ-UHFFFAOYSA-N

InChI

InChI=1S/C8H8BrNO2/c1-5-3-6(2)8(10(11)12)4-7(5)9/h3-4H,1-2H3

Weigh it out

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

Work with 1-Bromo-2,4-dimethyl-5-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

4-Bromo-5-fluoro-2-nitrotoluene224185-19-771 % similar 4-Bromo-5-methyl-2-nitroaniline827-32-771 % similar 1-Bromo-5-fluoro-2-methyl-4-nitrobenzene64695-96-166 % similar 4-Bromo-1-methyl-2-nitrobenzene60956-26-562 % similar 2,4-Dimethyl-5-nitroaniline2124-47-261 % similar 1-Bromo-2-methyl-5-(1-methylethoxy)-4-nitrobenzene1202858-68-157 % similar 4-Methyl-3-nitroaniline119-32-457 % similar 1-Bromo-2-methyl-4-nitrobenzene7149-70-457 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methyl 4-amino-3-bromobenzoate106896-49-5 2-Amino-3-bromo-5-methylbenzoic acid13091-43-5 Methyl 6-(bromomethyl)nicotinate131803-48-0 Methyl 2-amino-4-bromobenzoate135484-83-2 Ethyl 3-bromopyridine-4-carboxylate13959-01-8 2-Amino-5-bromo-3-methylbenzoic acid206548-13-2 Ethyl 5-bromopyridine-3-carboxylate20986-40-7 Ethyl 6-bromopicolinate21190-88-5

Elsewhere

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