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Name |
Thiocyanic acid, 2-(4-methylphenyl)-2-oxoethyl ester |
EINECS | 604-604-1 |
CAS No. | 6097-27-4 | Density | 1.187 g/cm3 |
PSA | 66.16000 | LogP | 2.39198 |
Solubility | N/A | Melting Point |
105-107 °C |
Formula | C10H9NOS | Boiling Point | 352.2 °C at 760 mmHg |
Molecular Weight | 191.254 | Flash Point | 166.8 °C |
Transport Information | N/A | Appearance | N/A |
Safety | 36/37 | Risk Codes | 22-43 |
Molecular Structure | Hazard Symbols | Xi,Xn | |
Synonyms |
Thiocyanicacid, p-methylphenacyl ester (6CI,7CI,8CI);1-(4-Methylphenyl)-2-thiocyanatoethanone;4-Methylphenacyl thiocyanate;p-Methylphenacyl thiocyanate; |
Article Data | 22 |
This chemical is called Thiocyanic acid, 2-(4-methylphenyl)-2-oxoethyl ester, and its systematic name is 2-(4-Methylphenyl)-2-oxoethyl thiocyanate. With the molecular formula of C10H9NOS, its molecular weight is 191.25. The CAS registry number of this chemical is 6097-27-4.
Other characteristics of the Thiocyanic acid, 2-(4-methylphenyl)-2-oxoethyl ester can be summarised as followings: (1)ACD/LogP: 2.37; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 66.16 Å2; (7)Index of Refraction: 1.58; (8)Molar Refractivity: 53.64 cm3; (9)Molar Volume: 161 cm3; (10)Polarizability: 21.26×10-24cm3; (11)Surface Tension: 50.2 dyne/cm; (12)Density: 1.187 g/cm3; (13)Flash Point: 166.8 °C; (14)Enthalpy of Vaporization: 59.7 kJ/mol; (15)Boiling Point: 352.2 °C at 760 mmHg; (16)Vapour Pressure: 3.9E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(c1ccc(cc1)C)CSC#N
2.InChI: InChI=1/C10H9NOS/c1-8-2-4-9(5-3-8)10(12)6-13-7-11/h2-5H,6H2,1H3
3.InChIKey: DNOVVJFVCQZBBL-UHFFFAOYAA