4-Methyl-2-nitrophenyl isothiocyanate

C₈H₆N₂O₂SCAS 17614-74-3194.21 g/mol

Open in Covalent MOL file

Isothiocyanate Nitro

Properties

Molecular formula: C₈H₆N₂O₂S
Molar mass: 194.21 g/mol
Exact mass: 194.0150 Da
logP: 2.64Crippen estimate
Polar surface area: 55.5 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 2

Identifiers

CAS number

17614-74-3

SMILES

CC1=CC(=C(C=C1)N=C=S)[N+](=O)[O-]

InChIKey

CUQUTWSUXWDJKF-UHFFFAOYSA-N

InChI

InChI=1S/C8H6N2O2S/c1-6-2-3-7(9-5-13)8(4-6)10(11)12/h2-4H,1H3

Weigh it out

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

Work with 4-Methyl-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-Methoxy-2-nitrophenyl isothiocyanate23165-60-865 % similar 3,4-Dinitrotoluene610-39-957 % similar 1,4-Dimethyl-2-nitrobenzene89-58-754 % similar 4-Methyl-2-nitrophenol119-33-551 % similar 1-Bromo-4-methyl-2-nitrobenzene5326-34-151 % similar 4-Chloro-3-nitrotoluene89-60-151 % similar 4-Methyl-2-nitroaniline89-62-351 % similar 4-Methyl-2-nitrobenzonitrile26830-95-551 % similar

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

Same formula

(4-Nitrophenyl)methyl thiocyanate13287-49-5 2-Methyl-4-nitrophenyl isothiocyanate135805-96-8 Methyl 2,1,3-benzothiadiazole-5-carboxylate175204-21-4 2-Amino-6-benzothiazolecarboxylic acid93-85-6

Elsewhere

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