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CAS No.: | 6097-26-3 |
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Name: | 4-METHOXYPHENACYL THIOCYANATE |
Article Data: | 37 |
Molecular Structure: | |
Formula: | C10H9NO2S |
Molecular Weight: | 207.253 |
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; |
Density: | 1.227 g/cm3 |
Melting Point: | 125-127 |
Boiling Point: | 395.6 °C at 760 mmHg |
Flash Point: | 193.1 °C |
Hazard Symbols: | Xi,Xn |
Risk Codes: | 22-43 |
Safety: | 36/37 |
PSA: | 75.39000 |
LogP: | 2.09218 |
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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