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| CAS No.: | 283159-95-5 |
|---|---|
| Name: | (S)-3-AMINO-3-(4-CHLORO-PHENYL)-PROPIONIC ACID METHYL ESTER |
| Molecular Structure: | |
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| Formula: | C10H12ClNO2 |
| Molecular Weight: | 213.66 |
| Synonyms: | 3-Amino-3-(4-chloro-phenyl)-propionic acid methyl ester; |
| Density: | 1.22 g/cm3 |
| Boiling Point: | 316.9 °C at 760 mmHg |
| Flash Point: | 145.4 °C |
| PSA: | 52.32000 |
| LogP: | 2.60320 |
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Specification
The systematic name of (S)-Methyl 3-amino-3-(4-chlorophenyl)propanoate is Methyl 3-amino-3-(4-chlorophenyl)propanoate. With the CAS registry number 283159-95-5, it is also named as 3-Amino-3-(4-chloro-phenyl)-propionic acid methyl ester. In addition, its molecular formula is C10H12ClNO2 and its molecular weight is 213.66.
The other characteristics of (S)-Methyl 3-amino-3-(4-chlorophenyl)propanoate can be summarized as: (1)ACD/LogP: 1.93; (2)# of Rule of 5 Violations: 0; (3)H bond acceptors: 3; (4)H bond donors: 2; (5)Freely Rotating Bonds: 5; (6)Polar Surface Area: 29.54 Å2; (7)Index of Refraction: 1.543; (8)Molar Refractivity: 55.27 cm3; (9)Molar Volume: 175.1 cm3; (10)Polarizability: 21.91×10-24cm3; (11)Surface Tension: 44.2 dyne/cm; (12)Density: 1.22 g/cm3; (13)Flash Point: 145.4 °C; (14)Enthalpy of Vaporization: 55.82 kJ/mol; (15)Boiling Point: 316.9 °C at 760 mmHg; (16)Vapour Pressure: 0.000399 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES:Clc1ccc(cc1)C(N)CC(=O)OC
(2)InChI:InChI=1/C10H12ClNO2/c1-14-10(13)6-9(12)7-2-4-8(11)5-3-7/h2-5,9H,6,12H2,1H3
(3)InChIKey:OWKAREWNOLQNOG-UHFFFAOYAJ
(4)Std. InChI:InChI=1S/C10H12ClNO2/c1-14-10(13)6-9(12)7-2-4-8(11)5-3-7/h2-5,9H,6,12H2,1H3
(5)Std. InChIKey:OWKAREWNOLQNOG-UHFFFAOYSA-N