CAS No.56531-58-9,3-Carboxyadamantane-1-acetic acid Suppliers

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Molecular Structure:
CAS No.:	56531-58-9
Name:	3-Carboxyadamantane-1-acetic acid
Article Data:	5

Formula:	C₁₃H₁₈O₄
Molecular Weight:	238.284
Synonyms:	3-(Carboxymethyl)adamantane-1-carboxylic acid;
Density:	1.374 g/cm³
Melting Point:	91-95 °C
Boiling Point:	438.7 °C at 760 mmHg
Flash Point:	233.2 °C
Hazard Symbols:	Xn
Risk Codes:	22-52/53
Safety:	61
PSA:	74.60000
LogP:	2.13230

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Specification

The 3-Carboxyadamantane-1-acetic acid, with the CAS registry number 56531-58-9, is also known as 3-(Carboxymethyl)adamantane-1-carboxylic acid. It belongs to the product categories of C13 to C42+; Carbonyl Compounds; Carboxylic Acids. This chemical's molecular formula is C₁₃H₁₈O₄ and molecular weight is 238.27962. What's more, its systematic name is 3-(Carboxymethyl)tricyclo[3.3.1.1^3,7]decane-1-carboxylic acid.

Physical properties about 3-Carboxyadamantane-1-acetic acid are: (1)ACD/LogP: 1.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/LogD (pH 7.4): -2.96; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 4.11; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 52.6 Å²; (13)Index of Refraction: 1.596; (14)Molar Refractivity: 59.02 cm³; (15)Molar Volume: 173.4 cm³; (16)Polarizability: 23.39×10^-24 cm³; (17)Surface Tension: 66.4 dyne/cm; (18)Density: 1.374 g/cm³; (19)Flash Point: 233.2 °C; (20)Enthalpy of Vaporization: 76.26 kJ/mol; (21)Boiling Point: 438.7 °C at 760 mmHg; (22)Vapour Pressure: 6.37E-09 mmHg at 25 °C.

Preparation of 3-Carboxyadamantane-1-acetic acid: this chemical is prepared by reaction of 3-Nitratoadamantan-1-carbonsaeure with 1, 1-Dichloro-ethene. The reaction needs reagent H₂SO₄. The reaction time is 1 hour with reaction temperature of 5-15 °C. The yield is about 84.9 %.

The 3-Carboxyadamantane-1-acetic acid can be obtained by 3-Nitratoadamantan-1-carbonsaeure and 1, 1-Dichloro-ethene.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is harmful if swallowed. In addition, this chemical may cause damage to health. Besides, it is harmful to aquatic organisms, and it may cause long-term adverse effects in the aquatic environment. And you should avoid release to it the environment.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)C13CC2CC(CC(C1)(C2)CC(=O)O)C3
(2) InChI: InChI=1/C13H18O4/c14-10(15)6-12-2-8-1-9(3-12)5-13(4-8,7-12)11(16)17/h8-9H,1-7H2,(H,14,15)(H,16,17)
(3) InChIKey: YQXJBYAQGPMUEP-UHFFFAOYAK