Basic information
- Name:
1,3-Benzenediol,4,4'-thiobis-
- Superlist Name:
- Resorcinol sulfide
- CAS No.:
97-29-0
- Molecular Structure:
- Formula:
- C12H10O4S
- Molecular Weight:
- 250.27
- Synonyms:
- Resorcinol,4,4'-thiodi- (6CI,8CI);2,2',4,4'-Tetrahydroxybiphenyl sulfide;2,2',4,4'-Tetrahydroxydiphenyl sulfide;2,2',4,4'-Tetrahydroxydiphenylthioether;4,4'-Diresorcyl sulfide;4,4'-Thiobis(resorcinol);4,4'-Thiodiresorcinol;Bis(2,4-dihydroxyphenyl) sulfide;NSC 59828;
- EINECS:
- 202-570-8
- Density:
- 1.63 g/cm3
- Melting Point:
- 173-177 °C
- Boiling Point:
- 532.4 °C at 760 mmHg
- Flash Point:
- 258 °C
- Appearance:
- White to off-white powder
- Hazard Symbols:
Xi- Risk Codes:
- 36/37/38
- Safety Description:
- 24/25-36-26 Details
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Specification
The Resorcinol sulfide, with the CAS registry number 97-29-0 and EINECS registry number 202-570-8, has the systematic name of 4,4'-sulfanediyldibenzene-1,3-diol. It is a kind of white to off-white powder, and belongs to the following product categories: Diphenyl Sulfides (for High-Performance Polymer Research); Functional Materials; Reagent for High-Performance Polymer Research. And the molecular formula of the chemical is C12H10O4S.
The characteristics of Resorcinol sulfide are as followings: (1)ACD/LogP: 1.46; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.45; (4)ACD/LogD (pH 7.4): 1.39; (5)ACD/BCF (pH 5.5): 7.51; (6)ACD/BCF (pH 7.4): 6.4; (7)ACD/KOC (pH 5.5): 147.22; (8)ACD/KOC (pH 7.4): 125.49; (9)#H bond acceptors: 4; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 62.22 Å2; (13)Index of Refraction: 1.804; (14)Molar Refractivity: 65.58 cm3; (15)Molar Volume: 152.8 cm3; (16)Polarizability: 26×10-24cm3; (17)Surface Tension: 106.3 dyne/cm; (18)Density: 1.63 g/cm3; (19)Flash Point: 258 °C; (20)Enthalpy of Vaporization: 83.85 kJ/mol; (21)Boiling Point: 532.4 °C at 760 mmHg; (22)Vapour Pressure: 5.95E-12 mmHg at 25°C.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Avoid contact with skin and eyes; Wear suitable protective clothing; If in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice. avoid contact with skin and eyes.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: S(c1c(O)cc(O)cc1)c2ccc(O)cc2O
(2)InChI: InChI=1/C12H10O4S/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,13-16H
(3)InChIKey: WEMYXYMZQRSPIA-UHFFFAOYAD