CAS No.1217-58-9,(9H-XANTHEN-9-YL)-ACETIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	1217-58-9
Name:	(9H-XANTHEN-9-YL)-ACETIC ACID
Article Data:	6

Formula:	C₁₅H₁₂O₃
Molecular Weight:	240.258
Synonyms:	Xanthene-9-aceticacid (6CI,7CI,8CI);2-(9H-Xanthen-9-yl)acetic acid;9H-xanthen-9-ylacetate;
Boiling Point:	408.4 °C at 760 mmHg
Flash Point:	156.8 °C
Hazard Symbols:	Xi
Risk Codes:	Xi:; "> Xi:;
PSA:	46.53000
LogP:	3.39890

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Specification

The 9H-Xanthene-9-aceticacid, with the CAS registry number 1217-58-9, has the systematic name of 9H-xanthen-9-ylacetate. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C₁₅H₁₂O₃.

The characteristics of 9H-Xanthene-9-aceticacid are as followings: (1)ACD/LogP: 3.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.19; (4)ACD/BCF (pH 5.5): 1.59; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 13.41; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 46.53 Å²; (12)Flash Point: 156.8 °C; (13)Enthalpy of Vaporization: 69.64 kJ/mol; (14)Boiling Point: 408.4 °C at 760 mmHg; (15)Vapour Pressure: 2.1E-07 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [O-]C(=O)CC2c3c(Oc1c2cccc1)cccc3
(2)InChI: InChI=1/C15H12O3/c16-15(17)9-12-10-5-1-3-7-13(10)18-14-8-4-2-6-11(12)14/h1-8,12H,9H2,(H,16,17)/p-1
(3)InChIKey: WBWAHPQXFIMEOA-REWHXWOFAS