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| CAS No.: | 80971-95-5 |
|---|---|
| Name: | 3-AMINO-3-(4-CYANOPHENYL)PROPANOIC ACID |
| Molecular Structure: | |
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| Formula: | C10H10N2O2 |
| Molecular Weight: | 190.202 |
| Synonyms: | 3-(p-Cyanophenyl)-β-alanine;3-Amino-3-(4-cyanophenyl)propionic acid; |
| Density: | 1.28 g/cm3 |
| Melting Point: | 226-228 °C |
| Boiling Point: | 395.4 °C at 760 mmHg |
| Flash Point: | 192.9 °C |
| PSA: | 87.11000 |
| LogP: | 1.73308 |
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Specification
The Benzenepropanoicacid, β-amino-4-cyano-, with the CAS registry number 80971-95-5, is also known as 3-(p-Cyanophenyl)-β-alanine. This chemical's molecular formula is C10H10N2O2 and molecular weight is 190.2. What's more, its systematic name is 3-Amino-3-(4-cyanophenyl)propanoic acid.
Physical properties about Benzenepropanoicacid, β-amino-4-cyano- are: (1)ACD/LogP: 0.35; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.15; (4)ACD/LogD (pH 7.4): -2.17; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 53.33 Å2; (13)Index of Refraction: 1.595; (14)Molar Refractivity: 50.45 cm3; (15)Molar Volume: 148.3 cm3; (16)Surface Tension: 65.1 dyne/cm; (17)Density: 1.28 g/cm3; (18)Flash Point: 192.9 °C; (19)Enthalpy of Vaporization: 68.08 kJ/mol; (20)Boiling Point: 395.4 °C at 760 mmHg; (21)Vapour Pressure: 5.83E-07 mmHg at 25 °C; (22)Melting point: 226-228 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)CC(N)c1ccc(C#N)cc1
(2) InChI: InChI=1/C10H10N2O2/c11-6-7-1-3-8(4-2-7)9(12)5-10(13)14/h1-4,9H,5,12H2,(H,13,14)
(3) InChIKey: JFPLLJRLBHIJPS-UHFFFAOYAT