Chemical Properties of 3-Nitrobenzoyl isothiocyanate (CAS 78225-78-2)

3-Nitrobenzoyl isothiocyanate

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InChI
InChI=1S/C8H4N2O3S/c11-8(9-5-14)6-2-1-3-7(4-6)10(12)13/h1-4H
InChI Key
BPIGGCBDZBMLCI-UHFFFAOYSA-N
Formula
C8H4N2O3S
SMILES
O=C(N=C=S)c1cccc([N+](=O)[O-])c1
Molecular Weight1
208.19
CAS
78225-78-2
Sources

Physical Properties

Property Value Unit Source
Δfgas 177.34 kJ/mol Joback Calculated Property
Δvap 70.12 kJ/mol Joback Calculated Property
logPoct/wat 1.84 Crippen Calculated Property
Pc 4041.50 kPa Joback Calculated Property
Tboil 765.76 K Joback Calculated Property
Tc 1053.07 K Joback Calculated Property

Molecular Descriptors

Joback and Reid Groups
=C= 1
-N= 1
=CH- (ring) 4
-NO2 1
=C< (ring) 2
-S- 1
>C=O (nonring) 1

Similar Compounds

Benzamide, 3-nitro-. 3-Nitrobenzhydrazide. 3,5-Dinitrobenzamide. 3-NO2-C6H4CON(CH3)2. M-nitrobenzoyl azide. 4-Nitrobenzoyl isothiocyanate. Benzaldehyde, 3-nitro-. P-anisamide, 3-nitro-. Benzylamine, n-methyl-m-nitro-, hydrochloride. Benzoyl chloride, 3-nitro-. Benzoic acid, 3-nitro-. 3-Nitroacetophenone. 4-Nitro-phthalimide. 4-Chloro-3-nitrobenzanilide. 3-Nitro-4-methylbenzaldehyde.

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