Chemical Properties of Benzoic acid, 4-[3-(2-chloroethyl)-3-nitrosoureido]-3,5-dimethyl- (CAS 116465-95-3)

Benzoic acid, 4-[3-(2-chloroethyl)-3-nitrosoureido]-3,5-dimethyl-

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InChI
InChI=1S/C12H14ClN3O4/c1-7-5-9(11(17)18)6-8(2)10(7)14-12(19)16(15-20)4-3-13/h5-6H,3-4H2,1-2H3,(H,14,19)(H,17,18)
InChI Key
JCVIOXBESVVEDT-UHFFFAOYSA-N
Formula
C12H14ClN3O4
SMILES
Cc1cc(C(=O)O)cc(C)c1NC(=O)N(CCCl)N=O
Molecular Weight1
299.71
CAS
116465-95-3
Sources

Physical Properties

Property Value Unit Source
Δfgas -529.21 kJ/mol Joback Calculated Property
Δvap 98.70 kJ/mol Joback Calculated Property
logPoct/wat 2.76 Crippen Calculated Property
Pc 2741.15 kPa Joback Calculated Property
Tboil 878.94 K Joback Calculated Property
Tc 1088.37 K Joback Calculated Property

Molecular Descriptors

Joback and Reid Groups
-Cl 1
-N= 1
=CH- (ring) 2
-OH (alcohol) 1
=C< (ring) 4
>C=O (nonring) 2
-CH2- 2
>NH 1
=O 1
-CH3 2
>N- 1

Similar Compounds

Urea, 1,1'-(2,3,5,6-tetramethyl-p-phenylene)bis[3-(2-chloroethyl)-3-nitroso]-. Urea, 1-(2-chloroethyl)-3-[p-(dimethylcarbamoyl)phenyl]-1-nitroso-. Benzoic acid, p-(3-methyl-3-nitrosoureido)-. [4-(([1-(2-Chloroethyl)-2-oxohydrazino]carbonyl)amino)phenyl]acetic acid. Urea, 1,1'-p-phenylenebis[3-(2-chloroethyl)-3-nitroso-. Urea, 1-(2-chloroethyl)-1-nitroso-3-phenyl-. M-toluic acid, 4-(trifluoroacetamido)-. Acetic acid, [p-[3-(2-chloroethyl)-3-nitrosoureido]phenylthio]-. N,N,2,6-Tetramethylaniline,4-carboxylic acid, methyl ester. Urea, 1,1'-p-phenylenebis[3-(2-hydroxyethyl)-3-nitroso-. Urea, 1,1'-p-phenylenebis[3-(2-fluoroethyl)-3-nitroso-. Benzoic acid, m-[3-(2-chloroethyl)ureido]-. Tolycaine. Urea, 1-(2-chloroethyl)-3-[p-(dimethylcarbamoyl)phenyl]-. Urea, 1-(4-acetylphenyl)-3-(2-chloroethyl)-.

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