4-Isocyanato-1-methyl-2-nitrobenzene

C₈H₆N₂O₃CAS 13471-69-7178.15 g/mol

Open in Covalent MOL file

Isocyanate Nitro

Properties

Molecular formula: C₈H₆N₂O₃
Molar mass: 178.15 g/mol
Exact mass: 178.0378 Da
Boiling point: 100–102 °C (at 0.2 Torr)
logP: 1.87Crippen estimate
Polar surface area: 72.6 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 2

Hazards

Danger

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
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled13.6% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, P501

Identifiers

CAS number

13471-69-7

SMILES

Cc1ccc(N=C=O)cc1[N+](=O)[O-]

InChIKey

OIORBBLUSMONPW-UHFFFAOYSA-N

InChI

InChI=1S/C8H6N2O3/c1-6-2-3-7(9-5-11)4-8(6)10(12)13/h2-4H,1H3

Weigh it out

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

Names and synonyms

7 names

Benzene, 4-isocyanato-1-methyl-2-nitro-
Isocyanic acid, 3-nitro-p-tolyl ester
4-Isocyanato-2-nitrotoluene
3-Nitro-4-methylphenyl isocyanate
4-Methyl-3-nitrophenyl isocyanate
2-Nitro-4-isocyanatotoluene
NSC 158456

Work with 4-Isocyanato-1-methyl-2-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

1-Chloro-4-isocyanato-2-nitrobenzene40397-96-467 % similar 4-Chloro-1-methyl-2-nitrobenzene89-59-856 % similar 4-Nitrophenyl isocyanate100-28-755 % similar 2,4-Dinitrotoluene121-14-255 % similar Toluene diisocyanate584-84-955 % similar 1,4-Dimethyl-2-nitrobenzene89-58-755 % similar 3-Nitrophenyl isocyanate3320-87-455 % similar 3-Chloro-4-methylphenyl isocyanate28479-22-354 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Cyano-5-nitroanisole101084-96-2 6-Nitro-isoindolin-1-one110568-64-4 3-Methoxy-2-nitro benzonitrile142596-50-7 5-Aminoisatoic anhydride169037-24-5 5-Nitro-2-oxindole20870-79-5 7-Nitrooxindole25369-31-7 4-Nitrophenoxyacetonitrile33901-46-1 2,3-Dihydro-4-nitro-1H-isoindol-1-one366452-97-3

Elsewhere

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