Cyclohexanecarboxylicacid, 2-hydroxy-2-phenyl-, (1R,2S)-rel- supplier

Name
cicloxilic acid
EINECS 260-966-6
CAS No. 57808-63-6
Density 1.235 g/cm³
Solubility
Melting Point 146-147 °C
Formula C₁₃H₁₆O₃
Boiling Point 414.2 °C at 760 mmHg
Molecular Weight 220.268
Flash Point 218.4 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 2-Hydroxy-2-phenyl- cyclohexanecarboxylic acid;Acide cicloxilique;Cycloxilic acid;
PSA 57.53000
LogP 2.14900

Cyclohexanecarboxylicacid, 2-hydroxy-2-phenyl-, (1R,2S)-rel- Specification

The Cyclohexanecarboxylicacid, 2-hydroxy-2-phenyl-, (1R,2S)-rel-, with the CAS registry number 57808-63-6, is also known as 2-Hydroxy-2-phenyl- cyclohexanecarboxylic acid. Its EINECS number is 260-966-6. This chemical's molecular formula is C₁₃H₁₆O₃ and molecular weight is 220.26. What's more, its systematic name is (1S,2R)-2-hydroxy-2-phenylcyclohexanecarboxylic acid. Its classification code is Drug/Therapeutic Agent.

Physical properties of Cyclohexanecarboxylicacid, 2-hydroxy-2-phenyl-, (1R,2S)-rel- are: (1)ACD/LogP: 2.09; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.26; (4)ACD/LogD (pH 7.4): -0.54; (5)ACD/BCF (pH 5.5): 3.35; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 47.88; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 35.53 Å²; (13)Index of Refraction: 1.584; (14)Molar Refractivity: 59.71 cm³; (15)Molar Volume: 178.3 cm³; (16)olarizability: 23.67×10^-24cm³; (17)Surface Tension: 56.1 dyne/cm; (18)Density: 1.235 g/cm³; (19)Flash Point: 218.4 °C; (20)Enthalpy of Vaporization: 70.33 kJ/mol; (21)Boiling Point: 414.2 °C at 760 mmHg; (22)Vapour Pressure: 1.33E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)[C@H]2CCCC[C@]2(O)c1ccccc1
(2)Std. InChI: InChI=1S/C13H16O3/c14-12(15)11-8-4-5-9-13(11,16)10-6-2-1-3-7-10/h1-3,6-7,11,16H,4-5,8-9H2,(H,14,15)/t11-,13+/m1/s1
(3)Std. InChIKey: VCZPUGSOJXZKIP-YPMHNXCESA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
mouse	LD50	intraperitoneal	1210mg/kg (1210mg/kg)	Personal Communication from G. Bramanti, Research Director, Laboratorio Guidotti SpA, Via Trieste 40, Casella Postale 236, 56100 Pisa, Italy, Nov. 25, 1986Vol. 25NOV1986,
mouse	LD50	oral	2095mg/kg (2095mg/kg)	Personal Communication from G. Bramanti, Research Director, Laboratorio Guidotti SpA, Via Trieste 40, Casella Postale 236, 56100 Pisa, Italy, Nov. 25, 1986Vol. 25NOV1986,
mouse	LD50	subcutaneous	1860mg/kg (1860mg/kg)	Personal Communication from G. Bramanti, Research Director, Laboratorio Guidotti SpA, Via Trieste 40, Casella Postale 236, 56100 Pisa, Italy, Nov. 25, 1986Vol. 25NOV1986,
rat	LD50	intraperitoneal	1040mg/kg (1040mg/kg)	Personal Communication from G. Bramanti, Research Director, Laboratorio Guidotti SpA, Via Trieste 40, Casella Postale 236, 56100 Pisa, Italy, Nov. 25, 1986Vol. 25NOV1986,
rat	LD50	oral	1570mg/kg (1570mg/kg)	Personal Communication from G. Bramanti, Research Director, Laboratorio Guidotti SpA, Via Trieste 40, Casella Postale 236, 56100 Pisa, Italy, Nov. 25, 1986Vol. 25NOV1986,
rat	LD50	subcutaneous	2450mg/kg (2450mg/kg)	Personal Communication from G. Bramanti, Research Director, Laboratorio Guidotti SpA, Via Trieste 40, Casella Postale 236, 56100 Pisa, Italy, Nov. 25, 1986Vol. 25NOV1986,

Product Name

cicloxilic acid

Cyclohexanecarboxylicacid, 2-hydroxy-2-phenyl-, (1R,2S)-rel- Specification

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