1-Isothiocyanato-2-methoxy-4-nitrobenzene

C₈H₆N₂O₃SCAS 190774-55-1210.21 g/mol

Open in Covalent MOL file

Ether Isothiocyanate Nitro

Properties

Molecular formula: C₈H₆N₂O₃S
Molar mass: 210.21 g/mol
Exact mass: 210.0099 Da
logP: 2.34Crippen estimate
Polar surface area: 64.7 Å²
H-bond donors / acceptors: 0 / 5
Rotatable bonds: 3

Identifiers

CAS number

190774-55-1

SMILES

COc1cc([N+](=O)[O-])ccc1N=C=S

InChIKey

NXWXXLFRMVILJN-UHFFFAOYSA-N

InChI

InChI=1S/C8H6N2O3S/c1-13-8-4-6(10(11)12)2-3-7(8)9-5-14/h2-4H,1H3

Weigh it out

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

Names and synonyms

2 names

Benzene, 1-isothiocyanato-2-methoxy-4-nitro-
2-Methoxy-4-nitrophenyl isothiocyanate

Work with 1-Isothiocyanato-2-methoxy-4-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

1,2-Dimethoxy-4-nitrobenzene709-09-160 % similar 2-Methoxy-4-nitrophenol3251-56-758 % similar 2-Methoxy-1-methyl-4-nitrobenzene13120-77-956 % similar 2-Methoxy-4-nitroaniline97-52-956 % similar 1-Chloro-2-methoxy-4-nitrobenzene1009-36-555 % similar 1-Bromo-2-methoxy-4-nitrobenzene77337-82-755 % similar 2-Cyano-5-nitroanisole101084-96-254 % similar 2,4-Dinitroanisole119-27-753 % similar

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

Same formula

4-Methoxy-2-nitrophenyl isothiocyanate23165-60-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook