Benzene,1-ethoxy-3-isothiocyanato- supplier

Name
3-ETHOXYPHENYLISOTHIOCYANATE
EINECS
CAS No. 3701-44-8
Article Data2
CAS DataBase
Density 1.068 g/cm³
Solubility 68.11mg/L(25 oC)
Melting Point
Formula C₉H₉NOS
Boiling Point 294.629 °C at 760 mmHg
Molecular Weight 179.243
Flash Point 131.987 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Isothiocyanicacid, m-ethoxyphenyl ester (7CI,8CI);3-Ethoxy-1-isothiocyanatobenzene;
PSA 53.68000
LogP 2.81960

Benzene,1-ethoxy-3-isothiocyanato- Specification

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

Product Name

3-ETHOXYPHENYLISOTHIOCYANATE

Benzene,1-ethoxy-3-isothiocyanato- Specification

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