Benzenepropanoic acid, b-amino-2,3-dichloro- supplier

Name
3-(2,3-DICHLOROPHENYL)-BETA-ALANINE
EINECS
CAS No. 117391-56-7
Article Data2
CAS DataBase
Density 1.447 g/cm³
Solubility
Melting Point 232-235
Formula C₉H₉Cl₂NO₂
Boiling Point 363 °C at 760 mmHg
Molecular Weight 234.082
Flash Point 173.3 °C
Transport Information
Appearance
Safety
Risk Codes Xi:Irritant;
Molecular Structure
Hazard Symbols Xi
Synonyms BIO-FARMA BF000142;DL-3-AMINO-3-(2,3-DICHLORO-PHENYL)-PROPIONIC ACID;3-AMINO-3-(2,3-DICHLOROPHENYL)PROPANOIC ACID;3-AMINO-3-(2,3-DICHLORO-PHENYL)-PROPIONIC ACID;3-(2,3-DICHLOROPHENYL)-BETA-ALANINE;RARECHEM AK HC T314;VITAS-BB TBB000171
PSA 63.32000
LogP 3.16820

Benzenepropanoic acid, b-amino-2,3-dichloro- Specification

The Benzenepropanoic acid, b-amino-2,3-dichloro-, with its CAS registry number 117391-56-7, has the IUPAC name of (3S)-3-azaniumyl-3-(2,3-dichlorophenyl)propanoate. With its molecular foumula of C₉H₉Cl₂NO₂, it has the formula weight of 234.08. For being irritating to eyes, respiratory system and skin, it may cause inflammation to the skin or other mucous membranes.

The characteristics of Benzenepropanoic acid, b-amino-2,3-dichloro- are as follows: (1)ACD/LogP: 1.98; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.51; (4)ACD/LogD (pH 7.4): -0.57; (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: 173.3 °C; (20)Enthalpy of Vaporization: 64.26 kJ/mol; (21)Boiling Point: 363 °C at 760 mmHg; (22)Vapour Pressure: 6.62E-06 mmHg at 25°C; (23)Exact Mass: 233.001034; (24)MonoIsotopic Mass: 233.001034; (25)Topological Polar Surface Area: 67.8; (26)Heavy Atom Count: 14; (27)Complexity: 208; (28)Defined 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:Clc1c(cccc1Cl)C(N)CC(=O)O
(2)InChI:InChI=1/C9H9Cl2NO2/c10-6-3-1-2-5(9(6)11)7(12)4-8(13)14/h1-3,7H,4,12H2,(H,13,14)
(3)InChIKey:GQKLESLYMHWBOP-UHFFFAOYAS

Product Name

3-(2,3-DICHLOROPHENYL)-BETA-ALANINE

Benzenepropanoic acid, b-amino-2,3-dichloro- Specification

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