1,3-Dimethyl-5-nitrobenzene

C₈H₉NO₂CAS 99-12-7151.16 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₈H₉NO₂
Molar mass: 151.16 g/mol
Exact mass: 151.0633 Da
Melting point: 75 °C
Boiling point: 274 °C
Water solubility: < 1 g/L (15 °C)
logP: 2.21Crippen estimate
Polar surface area: 43.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed88.9% of notifiers
H311 Toxic in contact with skin88.9% of notifiers
H331 Toxic if inhaled88.9% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure88.9% of notifiers

Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P319, P321, P330, P361+P364, P403+P233, P405, P501

Identifiers

CAS number

99-12-7

SMILES

Cc1cc(C)cc([N+](=O)[O-])c1

InChIKey

BYFNZOKBMZKTSC-UHFFFAOYSA-N

InChI

InChI=1S/C8H9NO2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3

Weigh it out

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

Names and synonyms

8 names

Benzene, 1,3-dimethyl-5-nitro-
m-Xylene, 5-nitro-
3,5-Dimethyl-1-nitrobenzene
5-Nitro-m-xylene
3,5-Dimethylnitrobenzene
1-Nitro-3,5-dimethylbenzene
NSC 5403
5-Methyl-3-nitrotoluene

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

Similar compounds

1-Fluoro-3-methyl-5-nitrobenzene499-08-171 % similar 3-Nitrotoluene99-08-164 % similar 1,3,5-Trinitrobenzene99-35-464 % similar 4-Nitrotoluene99-99-062 % similar TNT118-96-757 % similar Nitromesitylene603-71-457 % similar 2,6-Dimethyl-4-nitrophenol2423-71-453 % similar 2-Chloro-5-methyl-1,3-dinitrobenzene5264-65-353 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-Ethyl-4-nitrobenzene100-12-9 N-Phenylglycine103-01-5 Acetaminophen103-90-2 4-(Methylamino)benzoic acid10541-83-0 N-Methylanthranilic acid119-68-6 4-Aminophenylacetic acid1197-55-3 2,6-Dimethyl-4-nitrosophenol13331-93-6 Methyl anthranilate134-20-3

Elsewhere

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