Vanitiolide supplier | CasNO.17692-71-6

Name
Vanitiolide
EINECS 241-690-5
CAS No. 17692-71-6
Article Data2
CAS DataBase
Density 1.293 g/cm³
Solubility
Melting Point
Formula C₁₂H₁₅NO₃S
Boiling Point 411.31 °C at 760 mmHg
Molecular Weight 253.322
Flash Point 202.553 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Morpholine,4-(thiovanilloyl)- (8CI);Morpholine,4-[(4-hydroxy-3-methoxyphenyl)thioxomethyl]- (9CI);4-(Thiovanilloyl)morpholine;Bildux;NSC 406669;Vanitiolid;Vanitiolide;(4-hydroxy-3-methoxyphenyl)(morpholin-4-yl)methanethione;4-(Thiovanilloyl)morpholine;4-[4-Hydroxy(thio-m-anisoyl)]morpholine;4-Hydroxy-3-methoxybenzoic Acid Morpholide Thione;Methanethione, (4-hydroxy-3-methoxyphenyl)-4-morpholinyl-;Morpholine, 4- (thiovanilloyl)-;
PSA 74.02000
LogP 1.34640

Vanitiolide Specification

The Vanitiolide, with the CAS registry number 17692-71-6 and EINECS registry number 241-690-5, has the systematic name of (4-hydroxy-3-methoxyphenyl)(morpholin-4-yl)methanethione. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C₁₂H₁₅NO₃S.

The characteristics of Vanitiolide are as followings: (1)ACD/LogP: 1.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 39; (8)ACD/KOC (pH 7.4): 38; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 74.02 Å²; (13)Index of Refraction: 1.623; (14)Molar Refractivity: 69.084 cm³; (15)Molar Volume: 195.875 cm³; (16)Polarizability: 27.387×10^-24cm³; (17)Surface Tension: 58.46 dyne/cm; (18)Density: 1.293 g/cm³; (19)Flash Point: 202.553 °C; (20)Enthalpy of Vaporization: 68.956 kJ/mol; (21)Boiling Point: 411.31 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: S=C(c1ccc(O)c(OC)c1)N2CCOCC2
(2)InChI: InChI=1/C12H15NO3S/c1-15-11-8-9(2-3-10(11)14)12(17)13-4-6-16-7-5-13/h2-3,8,14H,4-7H2,1H3
(3)InChIKey: WQYRHRAZNNRDIA-UHFFFAOYAR

Product Name

Vanitiolide

Vanitiolide Specification

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