2-Nitrophenyl isocyanate

C₇H₄N₂O₃CAS 3320-86-3164.12 g/mol

Open in Covalent MOL file

Isocyanate Nitro

Properties

Molecular formula: C₇H₄N₂O₃
Molar mass: 164.12 g/mol
Exact mass: 164.0222 Da
Melting point: 41 °C
Boiling point: 135 °C (at 17 Torr)
logP: 1.56Crippen estimate
Polar surface area: 72.6 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 2

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 40 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

3320-86-3

SMILES

O=C=Nc1ccccc1[N+](=O)[O-]

InChIKey

JRVZITODZAQRQM-UHFFFAOYSA-N

InChI

InChI=1S/C7H4N2O3/c10-5-8-6-3-1-2-4-7(6)9(11)12/h1-4H

Weigh it out

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

Names and synonyms

5 names

Benzene, 1-isocyanato-2-nitro-
Isocyanic acid, o-nitrophenyl ester
1-Isocyanato-2-nitrobenzene
o-Nitrophenyl isocyanate
NSC 5384

Work with 2-Nitrophenyl isocyanate

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

1,2-Dinitrobenzene528-29-055 % similar N-(2-Nitrophenyl)acetamide552-32-951 % similar 2,2′-Dinitrobiphenyl2436-96-650 % similar 1-Chloro-4-isocyanato-2-nitrobenzene40397-96-450 % similar 2′-Nitrobenzanilide728-90-550 % similar 4-Isocyanato-1-methyl-2-nitrobenzene13471-69-749 % similar 2-Fluoro-5-nitrophenyl isocyanate68622-14-049 % similar 2,6-Dinitrobenzonitrile35213-00-447 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Nitrophenyl isocyanate100-28-7 2,1,3-Benzoxadiazole-5-carboxylic acid19155-88-5 4-Cyano-2-nitrophenol3272-08-0 3-Nitrophenyl isocyanate3320-87-4 2-Hydroxy-4-nitrobenzonitrile39835-14-8

Elsewhere

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