3-Nitrophenyl isothiocyanate

C₇H₄N₂O₂SCAS 3529-82-6180.18 g/mol

Open in Covalent MOL file

Isothiocyanate Nitro

Properties

Molecular formula: C₇H₄N₂O₂S
Molar mass: 180.18 g/mol
Exact mass: 179.9993 Da
Melting point: 56 °C
Boiling point: 180 °C (at 15 Torr)
logP: 2.33Crippen estimate
Polar surface area: 55.5 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 2

Hazards

Danger

H302 Harmful if swallowed10.9% of notifiers
H312 Harmful in contact with skin10.9% of notifiers
H314 Causes severe skin burns and eye damage97.8% of notifiers
H332 Harmful if inhaled10.9% of notifiers

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, P501

Identifiers

CAS number

3529-82-6

SMILES

O=[N+]([O-])c1cccc(N=C=S)c1

InChIKey

OEZXLKSZOAWNJU-UHFFFAOYSA-N

InChI

InChI=1S/C7H4N2O2S/c10-9(11)7-3-1-2-6(4-7)8-5-12/h1-4H

Weigh it out

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

Names and synonyms

4 names

Benzene, 1-isothiocyanato-3-nitro-
Isothiocyanic acid, m-nitrophenyl ester
1-Isothiocyanato-3-nitrobenzene
m-Nitrophenyl isothiocyanate

Work with 3-Nitrophenyl isothiocyanate

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 isocyanate3320-87-471 % similar 1-Chloro-4-isothiocyanato-2-nitrobenzene127142-66-959 % similar 1,3-Dinitrobenzene99-65-056 % similar 2-Methyl-4-nitrophenyl isothiocyanate135805-96-855 % similar 3-Nitroacetanilide122-28-152 % similar 1-Isothiocyanato-2-methoxy-4-nitrobenzene190774-55-151 % similar 3-Nitrochlorobenzene121-73-349 % similar 3-Chlorophenyl isothiocyanate2392-68-949 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,1,3-Benzothiadiazole-5-carboxylic acid16405-98-4 4-Nitrophenyl isothiocyanate2131-61-5 6-Nitrobenzothiazole2942-06-5 5-Nitrobenzothiazole2942-07-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook