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

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 N-(3-Nitrophenyl)acetamide122-28-152 % similar 1-Isothiocyanato-2-methoxy-4-nitrobenzene190774-55-151 % similar 3-Chlorophenyl isothiocyanate2392-68-949 % similar 1-Fluoro-3-nitrobenzene402-67-549 % similar 3-Fluorophenyl isothiocyanate404-72-849 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

4-Nitrophenyl isothiocyanate2131-61-5 6-Nitrobenzothiazole2942-06-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook