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| CAS No.: | 117391-57-8 |
|---|---|
| Name: | 3-AMINO-3-(3,4-DICHLORO-PHENYL)-PROPIONIC ACID |
| Molecular Structure: | |
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| Formula: | C9H9Cl2NO2 |
| Molecular Weight: | 234.082 |
| Synonyms: | 3-AMINO-3-(3,4-DICHLOROPHENYL)PROPANOIC ACID;3-AMINO-3-(3,4-DICHLORO-PHENYL)-PROPIONIC ACID;3-(3,4-DICHLOROPHENYL)-BETA-ALANINE;BIO-FARMA BF000148;DL-3-AMINO-3-(3,4-DICHLORO-PHENYL)-PROPIONIC ACID;RARECHEM AK HC T316;VITAS-BB TBB000068;3-(3,4-Dichloro-phenyl)-DL-beta-alanine |
| Density: | 1.447 g/cm3 |
| Melting Point: | 224-226°C |
| Boiling Point: | 371.9 °C at 760 mmHg |
| Flash Point: | 178.7 °C |
| Hazard Symbols: | Xn |
| Risk Codes: | 22 |
| PSA: | 63.32000 |
| LogP: | 3.16820 |
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- Total:27 Page 1 of 1 1
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Specification
The Benzenepropanoic acid, b-amino-3,4-dichloro-, with its CAS registry number 117391-57-8, has the IUPAC name of 3-amino-3-(3,4-dichlorophenyl)propanoic acid. With its molecular foumula of C9H9Cl2NO2, it has the formula weight of 234.08. And it belongs to the product categories which include B-Amino.
The characteristics of Benzenepropanoic acid, b-amino-3,4-dichloro- are as follows: (1)ACD/LogP: 1.98; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.52; (4)ACD/LogD (pH 7.4): -0.53; (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: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 29.54 Å2; (13)Index of Refraction: 1.6; (14)Molar Refractivity: 55.32 cm3; (15)Molar Volume: 161.7 cm3; (16)Polarizability: 21.93×10-24cm3; (17)Surface Tension: 57.2 dyne/cm; (18)Density: 1.447 g/cm3; (19)Flash Point: 178.7 °C; (20)Enthalpy of Vaporization: 65.3 kJ/mol; (21)Boiling Point: 371.9 °C at 760 mmHg; (22)Vapour Pressure: 3.43E-06 mmHg at 25°C; (23)Exact Mass: 233.001034; (24)MonoIsotopic Mass: 233.001034; (25)Topological Polar Surface Area: 63.3; (26)Heavy Atom Count: 14; (27)Complexity: 213; (28)Undefined Atom StereoCenter Count: 1; (29)Covalently-Bonded Unit Count: 1.
What's more, the following datas could be converted into the molecular structure:
(1)SMILES:Clc1ccc(cc1Cl)C(N)CC(=O)O
(2)InChI:InChI=1/C9H9Cl2NO2/c10-6-2-1-5(3-7(6)11)8(12)4-9(13)14/h1-3,8H,4,12H2,(H,13,14)
(3)InChIKey:ACJWNKAQMZQVBW-UHFFFAOYAO
(4)Std. InChI:InChI=1S/C9H9Cl2NO2/c10-6-2-1-5(3-7(6)11)8(12)4-9(13)14/h1-3,8H,4,12H2,(H,13,14)
(5)Std. InChIKey:ACJWNKAQMZQVBW-UHFFFAOYSA-N