Benzenepropanoic acid,4-chloro-β-(hydroxymethyl)- supplier

Name
3-(4-Chlorophenyl)-4-hydroxybutyric Acid
EINECS
CAS No. 52977-95-4
Density 1.34 g/cm³
Solubility
Melting Point 168-170 °C
Formula C₁₀H₁₁ClO₃
Boiling Point 388.1 °C at 760 mmHg
Molecular Weight 214.649
Flash Point 188.5 °C
Transport Information
Appearance white solid
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms beta-(p-Chlorophenyl)-g-hydroxybutyric acid;
PSA 57.53000
LogP 1.89060

Benzenepropanoic acid,4-chloro-β-(hydroxymethyl)- Specification

The Benzenepropanoic acid,4-chloro-β-(hydroxymethyl)-, with the CAS registry number 52977-95-4, is also known as 4-Chloro-beta-(hydroxymethyl)benzenepropanoic acid. It belongs to the product categories of Intermediates & Fine Chemicals; Metabolites & Impurities; Pharmaceuticals. This chemical's molecular formula is C₁₀H₁₁ClO₃ and molecular weight is 214.64554. Its IUPAC name is called 3-(4-chlorophenyl)-4-hydroxybutanoic acid. Besides, it is white solid. This chemical is a metabolite of Baclofen.

Physical properties of Benzenepropanoic acid,4-chloro-β-(hydroxymethyl)-: (1)ACD/LogP: 1.46; (2)ACD/LogD (pH 5.5): 0.34; (3)ACD/LogD (pH 7.4): -1.46; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 11.26; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 3; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 5; (11)Index of Refraction: 1.577; (12)Molar Refractivity: 53.06 cm³; (13)Molar Volume: 160 cm³; (14)Surface Tension: 55.2 dyne/cm; (15)Density: 1.34 g/cm³; (16)Flash Point: 188.5 °C; (17)Enthalpy of Vaporization: 67.21 kJ/mol; (18)Boiling Point: 388.1 °C at 760 mmHg; (19)Vapour Pressure: 1.02E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=CC=C1C(CC(=O)O)CO)Cl
(2)InChI: InChI=1S/C10H11ClO3/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8,12H,5-6H2,(H,13,14)
(3)InChIKey: RTLXZWYTMZVUIO-UHFFFAOYSA-N

Product Name

3-(4-Chlorophenyl)-4-hydroxybutyric Acid

Benzenepropanoic acid,4-chloro-β-(hydroxymethyl)- Specification

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