-
Name
3-HYDROXYPHENYLISOTHIOCYANATE
- EINECS
- CAS No. 3125-63-1
- Article Data2
- CAS DataBase
- Density 1.18 g/cm3
- Solubility 1.542g/L(25 oC)
- Melting Point
- Formula C7H5NOS
- Boiling Point 316.5 °C at 760 mmHg
- Molecular Weight 151.189
- Flash Point 145.2 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 3-Hydroxyphenyl isothiocyanate;Isothiocyanic acid, m-hydroxyphenylester (7CI);Isothiocyanicacid, m-hydroxyphenyl ester (6CI,8CI);m-Hydroxyphenyl isothiocyanate;3-isothiocyanatophenol;phenol, 3-isothiocyanato-;
- PSA 64.68000
- LogP 2.12650
Phenol,3-isothiocyanato- Specification
The Phenol,3-isothiocyanato-, with the CAS registry number 3125-63-1, has the systematic name of 3-isothiocyanatophenol. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C7H5NOS.
The characteristics of Phenol,3-isothiocyanato- are as followings: (1)ACD/LogP: 3.23; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 53.68 Å2; (7)Index of Refraction: 1.599; (8)Molar Refractivity: 43.48 cm3; (9)Molar Volume: 127.2 cm3; (10)Polarizability: 17.23×10-24cm3; (11)Surface Tension: 42.1 dyne/cm; (12)Density: 1.18 g/cm3; (13)Flash Point: 145.2 °C; (14)Enthalpy of Vaporization: 58.01 kJ/mol; (15)Boiling Point: 316.5 °C at 760 mmHg; (16)Vapour Pressure: 0.00022 mmHg at 25°C.
Uses of Phenol,3-isothiocyanato-: It can react with 5-morpholin-4-yl-2H-[1,2,4]triazol-3-ylamine to produce 5-amino-3-morpholin-4-yl-[1,2,4]triazole-1-carbothioic acid (3-hydroxy-phenyl)-amide. This reaction will need menstruum dioxane. The reaction time is 2 hours with temperature of 25°C, and the yield is about 89%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: S=C=N/c1cccc(O)c1
(2)InChI: InChI=1/C7H5NOS/c9-7-3-1-2-6(4-7)8-5-10/h1-4,9H
(3)InChIKey: BWZDLMGVEVSNBI-UHFFFAOYAD
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