CAS No.86728-93-0,METHYL (S)-4-CHLORO-3-HYDROXYBUTYRATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	86728-93-0
Name:	METHYL (S)-4-CHLORO-3-HYDROXYBUTYRATE
Article Data:	25

Formula:	C₅H₉ClO₃
Molecular Weight:	152.578
Synonyms:	Butanoicacid, 4-chloro-3-hydroxy-, methyl ester, (S)-;Methyl(S)-4-chloro-3-hydroxybutyrate;butanoic acid, 4-chloro-3-hydroxy-, methyl ester, (3S)-;
EINECS:	1806241-263-5
Density:	1.232 g/cm³
Boiling Point:	248.6 °C at 760 mmHg
Flash Point:	104.2 °C
PSA:	46.53000
LogP:	0.14920

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Specification

The (S)-Methyl 4-cloro-3-hydroxybutyrate, with the CAS registry number 86728-93-0, has the systematic name of methyl (3S)-4-chloro-3-hydroxybutanoate. It belongs to the product category of API intermediates. And the molecular formula of the chemical is C₅H₉ClO₃.

The characteristics of this chemical are as followings: (1)ACD/LogP: -0.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.2; (4)ACD/LogD (pH 7.4): -0.2; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 18.54; (8)ACD/KOC (pH 7.4): 18.54; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 35.53 Å²; (13)Index of Refraction: 1.45; (14)Molar Refractivity: 33.33 cm³; (15)Molar Volume: 123.8 cm³; (16)Polarizability: 13.21×10^-24cm³; (17)Surface Tension: 38.4 dyne/cm; (18)Density: 1.232 g/cm³; (19)Flash Point: 104.2 °C; (20)Enthalpy of Vaporization: 56.45 kJ/mol; (21)Boiling Point: 248.6 °C at 760 mmHg; (22)Vapour Pressure: 0.00387 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: ClC[C@@H](O)CC(=O)OC
(2)InChI: InChI=1/C5H9ClO3/c1-9-5(8)2-4(7)3-6/h4,7H,2-3H2,1H3/t4-/m0/s1
(3)InChIKey: WMRINGSAVOPXTE-BYPYZUCNBE