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CAS No.: | 3701-44-8 |
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Name: | 3-ETHOXYPHENYLISOTHIOCYANATE |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C9H9NOS |
Molecular Weight: | 179.243 |
Synonyms: | Isothiocyanicacid, m-ethoxyphenyl ester (7CI,8CI);3-Ethoxy-1-isothiocyanatobenzene; |
Density: | 1.068 g/cm3 |
Boiling Point: | 294.629 °C at 760 mmHg |
Flash Point: | 131.987 °C |
Solubility: | 68.11mg/L(25 oC) |
PSA: | 53.68000 |
LogP: | 2.81960 |
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The Benzene, 1-ethoxy-3-isothiocyanato-, with the CAS registry number 3701-44-8, is also known as 3-Ethoxyphenylisothiocyanate. This chemical's molecular formula is C9H9NOS and molecular weight is 179.24. What's more, its systematic name is 1-Ethoxy-3-isothiocyanatobenzene.
Physical properties about Benzene, 1-ethoxy-3-isothiocyanato- are: (1)ACD/LogP: 4.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 942; (6)ACD/BCF (pH 7.4): 942; (7)ACD/KOC (pH 5.5): 4684; (8)ACD/KOC (pH 7.4): 4684; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 53.68 Å2; (13)Index of Refraction: 1.545; (14)Molar Refractivity: 53.055 cm3; (15)Molar Volume: 167.878 cm3; (16)Polarizability: 21.033×10-24 cm3; (17)Surface Tension: 34.628 dyne/cm; (18)Density: 1.068 g/cm3; (19)Flash Point: 131.987 °C; (20)Enthalpy of Vaporization: 51.289 kJ/mol; (21)Boiling Point: 294.629 °C at 760 mmHg; (22)Vapour Pressure: 0.003 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: CCOc1cccc(c1)\N=C=S
(2) InChI: InChI=1/C9H9NOS/c1-2-11-9-5-3-4-8(6-9)10-7-12/h3-6H,2H2,1H3
(3) InChIKey: QETAUIVXAOCKML-UHFFFAOYAF