4H-1-Benzothiopyran-4-one,2,3-dihydro-3,3-bis(hydroxymethyl)- supplier

Name
3,3-BIS(HYDROXYMETHYL)-2,3-DIHYDRO-4H-THIOCHROMEN-4-ONE
EINECS
CAS No. 29107-30-0
Article Data2
CAS DataBase
Density 1.336 g/cm³
Solubility
Melting Point 142-145 °C
Formula C₁₁H₁₂O₃S
Boiling Point 428.4 °C at 760 mmHg
Molecular Weight 224.28
Flash Point 212.9 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Thiochroman-4-one,3,3-bis(hydroxymethyl)- (8CI);
PSA 82.83000
LogP 0.94600

4H-1-Benzothiopyran-4-one,2,3-dihydro-3,3-bis(hydroxymethyl)- Specification

The 4H-1-Benzothiopyran-4-one,2,3-dihydro-3,3-bis(hydroxymethyl)-, with the CAS registry number 29107-30-0, is also known as ZINC00169400. This chemical's molecular formula is C₁₁H₁₂O₃S and molecular weight is 224.27618. Its IUPAC name is called 3,3-bis(hydroxymethyl)-2H-thiochromen-4-one.

Physical properties of 4H-1-Benzothiopyran-4-one,2,3-dihydro-3,3-bis(hydroxymethyl)-: (1)ACD/LogP: 0.82; (2)ACD/LogD (pH 5.5): 0.82; (3)ACD/LogD (pH 7.4): 0.82; (4)ACD/BCF (pH 5.5): 2.49; (5)ACD/BCF (pH 7.4): 2.49; (6)ACD/KOC (pH 5.5): 66.87; (7)ACD/KOC (pH 7.4): 66.87; (8)#H bond acceptors: 3; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 4; (11)Index of Refraction: 1.621; (12)Molar Refractivity: 59.08 cm³; (13)Molar Volume: 167.8 cm³; (14)Surface Tension: 56.7 dyne/cm; (15)Density: 1.336 g/cm³; (16)Flash Point: 212.9 °C; (17)Enthalpy of Vaporization: 72.06 kJ/mol; (18)Boiling Point: 428.4 °C at 760 mmHg; (19)Vapour Pressure: 4.21E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1C(C(=O)C2=CC=CC=C2S1)(CO)CO
(2)InChI: InChI=1S/C11H12O3S/c12-5-11(6-13)7-15-9-4-2-1-3-8(9)10(11)14/h1-4,12-13H,5-7H2
(3)InChIKey: QDCSRSPNQICTRP-UHFFFAOYSA-N

Product Name

3,3-BIS(HYDROXYMETHYL)-2,3-DIHYDRO-4H-THIOCHROMEN-4-ONE

4H-1-Benzothiopyran-4-one,2,3-dihydro-3,3-bis(hydroxymethyl)- Specification

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