Thiocyanic acid, 2-(4-methoxyphenyl)-2-oxoethyl ester supplier

Name
4-METHOXYPHENACYL THIOCYANATE
EINECS
CAS No. 6097-26-3
Article Data37
CAS DataBase
Density 1.227 g/cm³
Solubility
Melting Point 125-127
Formula C₁₀H₉NO₂S
Boiling Point 395.6 °C at 760 mmHg
Molecular Weight 207.253
Flash Point 193.1 °C
Transport Information
Appearance
Safety 36/37
Risk Codes 22-43
Molecular Structure
Hazard Symbols Xi,Xn
Synonyms Thiocyanicacid, p-methoxyphenacyl ester (7CI,8CI);Acetophenone,4'-methoxy-2-thiocyanato- (7CI);1-(4-Methoxyphenyl)-2-thiocyanatoethanone;4-Methoxyphenacyl rhodanide;4-Methoxyphenacyl thiocyanate;p-Methoxyphenacylthiocyanate;
PSA 75.39000
LogP 2.09218

Thiocyanic acid, 2-(4-methoxyphenyl)-2-oxoethyl ester Specification

This chemical is called Thiocyanic acid, 2-(4-methoxyphenyl)-2-oxoethyl ester, and its IUPAC name is [2-(4-methoxyphenyl)-2-oxoethyl] thiocyanate. With the molecular formula of C₁₀H₉NO₂S, its molecular weight is 207.25. The CAS registry number of this chemical is 6097-26-3.

Other characteristics of the Thiocyanic acid, 2-(4-methoxyphenyl)-2-oxoethyl ester can be summarised as followings: (1)ACD/LogP: 1.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.99; (4)ACD/LogD (pH 7.4): 1.99; (5)ACD/BCF (pH 5.5): 19.13; (6)ACD/BCF (pH 7.4): 19.13; (7)ACD/KOC (pH 5.5): 287.8; (8)ACD/KOC (pH 7.4): 287.8; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 75.39 Å²; (13)Index of Refraction: 1.571; (14)Molar Refractivity: 55.5 cm³; (15)Molar Volume: 168.8 cm³; (16)Polarizability: 22×10^-24cm³; (17)Surface Tension: 49.5 dyne/cm; (18)Density: 1.227 g/cm³; (19)Flash Point: 193.1 °C; (20)Enthalpy of Vaporization: 64.58 kJ/mol; (21)Boiling Point: 395.6 °C at 760 mmHg; (22)Vapour Pressure: 1.81E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: N#CSCC(=O)c1ccc(OC)cc1
2.InChI: InChI=1/C10H9NO2S/c1-13-9-4-2-8(3-5-9)10(12)6-14-7-11/h2-5H,6H2,1H3
3.InChIKey: OBXOJFFFVRRRAU-UHFFFAOYAP

Product Name

4-METHOXYPHENACYL THIOCYANATE

Thiocyanic acid, 2-(4-methoxyphenyl)-2-oxoethyl ester Specification

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