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-

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
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Physical Properties

Property Value Unit Source
ω 1.0742 Relay (1.0) Calculated Property
ΔfG° -100.43 kJ/mol Relay (1.0-beta) Calculated Property
ΔfH°gas -466.11 kJ/mol Relay (1.0) Calculated Property
ΔvapH° 118.25 kJ/mol Relay (1.0) Calculated Property
IE 8.54 eV Relay (1.0) Calculated Property
log10WS -3.10 Relay (1.0) Calculated Property
logPoct/wat 2.756 Crippen Calculated Property
McVol 208.940 ml/mol McGowan Calculated Property
Pc 2741.15 kPa Joback Calculated Property
Tboil 624.05 K Relay (1.0) Calculated Property
Tc 953.02 K Relay (1.0) Calculated Property
Tfus 460.69 K Relay (1.0) Calculated Property
Vc 0.731 m3/kmol Relay (1.0) Calculated Property

Similar Compounds

Urea, 1-(2-chloroethyl)-3-mesityl-1-nitroso-. Benzoic acid, 4-[3-(2-chloroethyl)ureido]-3,5-dimethyl-. Anthranilic acid, n-[(2-chloroethyl)nitrosocarbamoyl]-. Benzoic acid, p-[3-(2-chloroethyl)-3-nitrosoureido]-. Metergoline. Pinobanksin-3-isobutanoate, bis-TMS. Oxymorphone. Oxymorphone, bis(trimethylsilyl) ether. 1-Alpha-2-methyl-8-methoxy-6,7-methylenedioxy-1-(6,7-dimethoxy-3-phthalidyl)-1,2,3,4-tetrahydroisoquinoline. cis-1,2-Tetralinediol, ferrocenylboronate. cyclomegistine. Oxycodone. 1,2,3,4-Tetrahydroanthracene-cis-1,2-diol, ferrocenylboronate. (2-Hydroxy-3-phenyl-1,2-dihydroquinoxalin-1-yl)phenyl(3-phenyl-1-benzyl-1,2-dihydroquinoxalin-2-yl)methane. Yohimbine.

Find more compounds similar to Benzoic acid, 4-[3-(2-chloroethyl)-3-nitrosoureido]-3,5-dimethyl-.

Sources

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