(4-Nitrophenyl)methyl thiocyanate

C₈H₆N₂O₂SCAS 13287-49-5194.21 g/mol

Open in Covalent MOL file

Nitrile Nitro Sulfide Tertiary Amine

Properties

Molecular formula: C₈H₆N₂O₂S
Molar mass: 194.21 g/mol
Exact mass: 194.0150 Da
Melting point: 85–86 °C
logP: 2.31Crippen estimate
Polar surface area: 66.9 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 3

Identifiers

CAS number

13287-49-5

SMILES

N#CSCc1ccc([N+](=O)[O-])cc1

InChIKey

NUMYTLIHYKESKM-UHFFFAOYSA-N

InChI

InChI=1S/C8H6N2O2S/c9-6-13-5-7-1-3-8(4-2-7)10(11)12/h1-4H,5H2

Weigh it out

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

Names and synonyms

7 names

Thiocyanic acid, (4-nitrophenyl)methyl ester
Thiocyanic acid, p-nitrobenzyl ester
Toluene, p-nitro-α-thiocyanato-
4-Nitrobenzyl thiocyanate
p-Nitrobenzyl thiocyanate
NSC 56364
1-Nitro-4-(thiocyanatomethyl)benzene

Work with (4-Nitrophenyl)methyl thiocyanate

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

Same formula

Methyl 2,1,3-benzothiadiazole-5-carboxylate175204-21-4 2-Amino-6-benzothiazolecarboxylic acid93-85-6

Elsewhere

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