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CAS No.: | 5472-06-0 |
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Name: | 2-butylamino-2-phenyl-acetic acid |
Molecular Structure: | |
Formula: | C12H17NO2 |
Molecular Weight: | 207.272 |
Synonyms: | Glycine, N-butyl-2-phenyl- (6CI);N-Butyl-2-phenylglycine;NSC 24611;(Butylamino)(phenyl)acetic acid; |
Density: | 1.076 g/cm3 |
Boiling Point: | 321.3 °C at 760 mmHg |
Flash Point: | 148.1 °C |
PSA: | 49.33000 |
LogP: | 2.59290 |
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The Benzeneacetic acid, a-(butylamino)-, with the CAS registry number 5472-06-0, has the systematic name of (butylamino)(phenyl)acetic acid. And the molecular formula of this chemical is C12H17NO2. It is a kind of organics, and should be stored in the dry and cool environment.
The physical properties of Benzeneacetic acid, a-(butylamino)- are as following: (1)ACD/LogP: 2.97; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.47; (4)ACD/LogD (pH 7.4): 0.46; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3.1; (8)ACD/KOC (pH 7.4): 3.04; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 29.54 Å2; (13)Index of Refraction: 1.53; (14)Molar Refractivity: 59.49 cm3; (15)Molar Volume: 192.4 cm3; (16)Polarizability: 23.58×10-24cm3; (17)Surface Tension: 42.5 dyne/cm; (18)Density: 1.076 g/cm3; (19)Flash Point: 148.1 °C; (20)Enthalpy of Vaporization: 59.44 kJ/mol; (21)Boiling Point: 321.3 °C at 760 mmHg; (22)Vapour Pressure: 0.000124 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C(NCCCC)c1ccccc1
(2)InChI: InChI=1/C12H17NO2/c1-2-3-9-13-11(12(14)15)10-7-5-4-6-8-10/h4-8,11,13H,2-3,9H2,1H3,(H,14,15)
(3)InChIKey: HHBSIIRCNFRFSW-UHFFFAOYAP