2-Methyl-4-nitrophenyl isothiocyanate

C₈H₆N₂O₂SCAS 135805-96-8194.21 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

135805-96-8

SMILES

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

InChIKey

JEWJPETZSUMXII-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Work with 2-Methyl-4-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

1-Isothiocyanato-2-methoxy-4-nitrobenzene190774-55-165 % similar 4-Nitrophenyl isothiocyanate2131-61-556 % similar 3-Nitrophenyl isothiocyanate3529-82-655 % similar 1-Iodo-2-methyl-4-nitrobenzene5326-38-553 % similar 1-Chloro-2-methyl-4-nitrobenzene13290-74-951 % similar 4-Bromo-1-isothiocyanato-2-methylbenzene19241-38-451 % similar 4-Chloro-1-isothiocyanato-2-methylbenzene23165-53-951 % similar 2-Fluoro-5-nitrotoluene455-88-951 % similar

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

Same formula

(4-Nitrophenyl)methyl thiocyanate13287-49-5 Methyl 2,1,3-benzothiadiazole-5-carboxylate175204-21-4 4-Methyl-2-nitrophenyl isothiocyanate17614-74-3 2-Amino-6-benzothiazolecarboxylic acid93-85-6

Elsewhere

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