CAS No.102872-33-3,3-(3-HYDROXYPHENYL)-DL-BETA-ALANINE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	102872-33-3
Name:	3-(3-HYDROXYPHENYL)-DL-BETA-ALANINE
Article Data:	5

Formula:	C₉H₁₁NO₃
Molecular Weight:	181.191
Synonyms:	Hydrocinnamicacid, b-amino-m-hydroxy- (6CI);3-(3-Hydroxyphenyl)-dl-beta-alanine;3-amino-3-(3-hydroxyphenyl)propanoic acid;3-(3-hydroxyphenyl)-DL-β-alanine;
Density:	1.33 g/cm³
Melting Point:	235-236 °C (decomp)
Boiling Point:	393.998 °C at 760 mmHg
Flash Point:	192.083 °C
PSA:	83.55000
LogP:	1.56700

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Specification

The IUPAC name of Benzenepropanoic acid, beta-amino-3-hydroxy- is 3-amino-3-(3-hydroxyphenyl)propanoic acid. With the CAS registry number 102872-33-3, it is also named as 3-(3-Hydroxyphenyl)-dl-beta-alanine. In addition, its molecular formula is C₉H₁₁NO₃ and its molecular weight is 181.18854.

The other characteristics of Benzenepropanoic acid, beta-amino-3-hydroxy- can be summarized as: (1)ACD/LogP: 0.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.33; (4)ACD/LogD (pH 7.4): -2.33; (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: 4; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 38.77 Å²; (13)Index of Refraction: 1.612; (14)Molar Refractivity: 47.41 cm³; (15)Molar Volume: 136.2 cm³; (16)Polarizability: 18.79×10^-24cm³; (17)Surface Tension: 65.8 dyne/cm; (18)Density: 1.329 g/cm³; (19)Flash Point: 192.1 °C; (20)Enthalpy of Vaporization: 67.92 kJ/mol; (21)Boiling Point: 394 °C at 760 mmHg; (22)Vapour Pressure: 6.48E-07 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(O)CC(N)c1cc(O)ccc1
(2)InChI: InChI=1/C9H11NO3/c10-8(5-9(12)13)6-2-1-3-7(11)4-6/h1-4,8,11H,5,10H2,(H,12,13)
(3)InChIKey: NYHNEKBZZXSUNO-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C9H11NO3/c10-8(5-9(12)13)6-2-1-3-7(11)4-6/h1-4,8,11H,5,10H2,(H,12,13)
(5)Std. InChIKey: NYHNEKBZZXSUNO-UHFFFAOYSA-N