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CAS No.: | 865758-95-8 |
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Name: | 2-[(6-CHLORO-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)METHYL]BENZONITRILE |
Article Data: | 12 |
Molecular Structure: | |
Formula: | C12H8ClN3O2 |
Molecular Weight: | 261.667 |
Synonyms: | 2-((6-Chloro-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)methyl)benzonitrile; |
Density: | 1.48 g/cm3 |
PSA: | 78.91000 |
LogP: | 1.52228 |
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The Benzonitrile, 2-[(6-chloro-3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinyl)methyl]- is an organic compound with the formula C12H8ClN3O2. With the CAS registry number 865758-95-8, the systematic name of this chemical is 2-[(6-chloro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methyl]benzonitrile.
Physical properties about Benzonitrile, 2-[(6-chloro-3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinyl)methyl]- are: (1)ACD/LogP: 0.36; (2)ACD/LogD (pH 5.5): 0.29; (3)ACD/LogD (pH 7.4): ; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 31.82; (7)ACD/KOC (pH 7.4): 2.89; (8)#H bond acceptors: 5; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)olar Surface Area: 64.41 Å2; (12)Index of Refraction: 1.655; (13)Molar Refractivity: 64.7 cm3; (14)Molar Volume: 176.2 cm3; (15)Polarizability: 25.65×10-24cm3; (16)Surface Tension: 69.9 dyne/cm; (17)Density: 1.48 g/cm3.
You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1c(cccc1)CN2C(/Cl)=C\C(=O)NC2=O
(2)InChI: InChI=1/C12H8ClN3O2/c13-10-5-11(17)15-12(18)16(10)7-9-4-2-1-3-8(9)6-14/h1-5H,7H2,(H,15,17,18)
(3)InChIKey: JASGBRKRMPRRTD-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C12H8ClN3O2/c13-10-5-11(17)15-12(18)16(10)7-9-4-2-1-3-8(9)6-14/h1-5H,7H2,(H,15,17,18)
(5)Std. InChIKey: JASGBRKRMPRRTD-UHFFFAOYSA-N