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

Hazards

Danger

H302 Harmful if swallowed11.4% of notifiers
H312 Harmful in contact with skin11.4% of notifiers
H314 Causes severe skin burns and eye damage97.7% of notifiers
H318 Causes serious eye damage88.6% of notifiers
H332 Harmful if inhaled11.4% of notifiers

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, 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

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

2-Methyl-4-nitrophenyl isothiocyanate135805-96-865 % similar 1,2-Dimethoxy-4-nitrobenzene709-09-160 % similar 2-Methoxy-4-nitrophenol3251-56-758 % similar 2,4-Dimethoxyphenyl isothiocyanate33904-03-957 % 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 2-Iodo-5-nitroanisole5458-84-455 % 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