4-Methoxy-2-nitrophenyl isothiocyanate

C₈H₆N₂O₃SCAS 23165-60-8210.21 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
Melting point: 90 °C
logP: 2.34Crippen estimate
Polar surface area: 64.7 Å²
H-bond donors / acceptors: 0 / 5
Rotatable bonds: 3

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H314 Causes severe skin burns and eye damage100% of notifiers
H332 Harmful if inhaled100% of notifiers

Aggregated from 4 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

23165-60-8

SMILES

COc1ccc(N=C=S)c([N+](=O)[O-])c1

InChIKey

YVARXELMRLSEEG-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

4 names

Benzene, 1-isothiocyanato-4-methoxy-2-nitro-
Isothiocyanic acid, 4-methoxy-2-nitrophenyl ester
1-Isothiocyanato-4-methoxy-2-nitrobenzene
1-Isothiocyanato-4-methoxy-2-nitro-benzene

Work with 4-Methoxy-2-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

4-Methyl-2-nitrophenyl isothiocyanate17614-74-365 % similar N-(4-Methoxy-2-nitrophenyl)acetamide119-81-360 % similar 2,4-Dimethoxyphenyl isothiocyanate33904-03-957 % similar 1,4-Dimethoxy-2-nitrobenzene89-39-457 % similar 4-Methoxy-1-methyl-2-nitrobenzene17484-36-556 % similar 4-Methoxy-2-nitroaniline96-96-856 % similar 1-Chloro-4-methoxy-2-nitrobenzene10298-80-355 % similar 4-Methoxy-2-nitrophenol1568-70-355 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-Isothiocyanato-2-methoxy-4-nitrobenzene190774-55-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook