3-Nitrophenyl isocyanate

C₇H₄N₂O₃CAS 3320-87-4164.12 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: 51 °C
Boiling point: 130–131 °C (at 11 Torr)
logP: 1.56Crippen estimate
Polar surface area: 72.6 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 2

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 45 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, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, P501

Identifiers

CAS number

3320-87-4

SMILES

O=C=Nc1cccc([N+](=O)[O-])c1

InChIKey

GFFGYTMCNVMFAJ-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

6 names

Benzene, 1-isocyanato-3-nitro-
Isocyanic acid, m-nitrophenyl ester
1-Isocyanato-3-nitrobenzene
m-Nitrophenyl isocyanate
1-Nitro-3-isocyanatobenzene
NSC 5385

Work with 3-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

3-Nitrophenyl isothiocyanate3529-82-671 % similar 1,3-Diisocyanatobenzene123-61-557 % similar 1-Chloro-4-isocyanato-2-nitrobenzene40397-96-456 % similar N-(3-Nitrophenyl)acetamide122-28-155 % similar 4-Isocyanato-1-methyl-2-nitrobenzene13471-69-755 % similar 1-Fluoro-3-nitrobenzene402-67-551 % similar 1-Ethynyl-3-nitrobenzene3034-94-450 % similar Bis(3-nitrophenyl) disulfide537-91-750 % 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 2-Nitrophenyl isocyanate3320-86-3

Elsewhere

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