2-Cyclohexylmandelic acid supplier

Name
2-Cyclohexylmandelic acid
EINECS 224-380-4
CAS No. 4335-77-7
Article Data25
CAS DataBase
Density 1.206 g/cm³
Solubility
Melting Point 163 °C
Formula C₁₄H₁₈O₃
Boiling Point 408.6 °C at 760 mmHg
Molecular Weight 234.295
Flash Point 215.1 °C
Transport Information
Appearance white crystal powder
Safety 26-39
Risk Codes 37/38-41
Molecular Structure
Hazard Symbols Xi
Synonyms Cyclohexaneglycolicacid, a-phenyl- (6CI,7CI,8CI);2-Cyclohexyl-2-hydroxy-2-phenylacetic acid;Cyclohexylphenylglycolic acid;Hexahydrobenzilic acid;NSC 28945;NSC 93969;RCC 32;a-Cyclohexyl-a-phenylglycolic acid;a-Phenylcyclohexylglycolic acid;
PSA 57.53000
LogP 2.53910

2-Cyclohexylmandelic acid Specification

The Benzeneacetic acid, a-cyclohexyl-a-hydroxy-, with the CAS registry number 4335-77-7, is also known as Cyclohexylphenylglycolic acid. It belongs to the product categories of Pharmaceutical Intermediates; Aromatics. Its EINECS number is 224-380-4. This chemical's molecular formula is C₁₄H₁₈O₃ and formula weight is 234.29. What's more, its IUPAC name is 2-cyclohexyl-2-hydroxy-2-phenylacetic acid. Its classification code is Drug /Therapeutic Agent.

Physical properties of Benzeneacetic acid, a-cyclohexyl-a-hydroxy- are: (1)ACD/LogP: 3.33; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.86; (4)ACD/LogD (pH 7.4): -0.33; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 5.26; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 35.53 Å²; (13)Index of Refraction: 1.574; (14) Molar Refractivity: 64.14 cm³; (15)Molar Volume: 194.2 cm³; (16)Surface Tension: 51.9 dyne/cm; (17)Density: 1.206 g/cm³; (18)Flash Point: 215.1 °C; (19)Enthalpy of Vaporization: 69.66 kJ/mol; (20)Boiling Point: 408.6 °C at 760 mmHg; (21)Vapour Pressure: 2.08E-07 mmHg at 25°C.

Uses of Benzeneacetic acid, a-cyclohexyl-a-hydroxy-: it can be used to produce cyclohexyl-phenyl-methanone at the ambient temperature. It will need reagent O₂, pivalaldehyde, (NMe₄)·2H₂O·CH₃CN (L = ortho-phenylenebis(N'-methyloxamidate)) and solvent acetonitrile with the reaction time of 2 hours. The yield is about 94%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1CCC(CC1)C(C2=CC=CC=C2)(C(=O)O)O
(2)InChI: InChI=1S/C14H18O3/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1,3-4,7-8,12,17H,2,5-6,9-10H2,(H,15,16)
(3)InChIKey: YTRNSQPXEDGWMR-UHFFFAOYSA-N

The toxicity data is as follows:

Product Name

2-Cyclohexylmandelic acid

2-Cyclohexylmandelic acid Specification

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