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| CAS No.: | 2834-79-9 |
|---|---|
| Name: | 2-amino-4-(4-biphenylyl)-thiazol |
| Article Data: | 14 |
| Molecular Structure: | |
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| Formula: | C15H12N2S |
| Molecular Weight: | 252.34 |
| Synonyms: | Thiazole,2-amino-4-(4-biphenylyl)- (6CI,7CI,8CI);4-(1,1'-Biphenyl-4-yl)-2-amino-1,3-thiazole;4-(4-Phenylphenyl)thiazol-2-amine;4-(biphenyl-4-yl)-1,3-thiazol-2-amine;2-Thiazolamine, 4-[1,1'-biphenyl]-4-yl-;4-(Biphenyl-4-yl)-1,3-thiazol-2-amine; |
| Density: | 1.23 g/cm3 |
| Melting Point: | 129-132?°C(lit.) |
| Boiling Point: | 489 °C at 760 mmHg |
| Flash Point: | 249.5 °C |
| Hazard Symbols: |
 Xi
|
| PSA: | 67.15000 |
| LogP: | 4.64050 |
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- Total:19 Page 1 of 1 1
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Specification
The 2-Thiazolamine,4-[1,1'-biphenyl]-4-yl-, with the CAS registry number 2834-79-9, has the sydtematic name of 4-(biphenyl-4-yl)-1,3-thiazol-2-amine. It is also called 4-(4-phenylphenyl)-1,3-thiazol-2-amine. And the molecular formula of the chemical is C15H12N2S.
The characteristics of 2-Thiazolamine,4-[1,1'-biphenyl]-4-yl- are as followings: (1)ACD/LogP: 3.80; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.37; (4)ACD/LogD (pH 7.4): 3.79; (5)ACD/BCF (pH 5.5): 171.39; (6)ACD/BCF (pH 7.4): 441.75; (7)ACD/KOC (pH 5.5): 1050.27; (8)ACD/KOC (pH 7.4): 2707.09; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 44.37 Å2; (13)Index of Refraction: 1.665; (14)Molar Refractivity: 76.14 cm3; (15)Molar Volume: 204.9 cm3; (16)Polarizability: 30.18×10-24cm3; (17)Surface Tension: 54.5 dyne/cm; (18)Density: 1.23 g/cm3; (19)Flash Point: 249.5 °C; (20)Enthalpy of Vaporization: 75.52 kJ/mol; (21)Boiling Point: 489 °C at 760 mmHg; (22)Vapour Pressure: 1.04E-09 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: n3c(c2ccc(c1ccccc1)cc2)csc3N
(2)InChI: InChI=1/C15H12N2S/c16-15-17-14(10-18-15)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-10H,(H2,16,17)
(3)InChIKey: HTAUVJPDFDVVHV-UHFFFAOYAR
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 150mg/kg (150mg/kg) | National Technical Information Service. Vol. AD277-689, | |
| rat | LD | oral | > 500mg/kg (500mg/kg) | National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 11, 1953. |