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3-Hydroxymetnylbenzo[b]thiophene

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Name

3-Hydroxymetnylbenzo[b]thiophene

EINECS N/A
CAS No. 5381-24-8 Density 1.294 g/cm3
PSA 48.47000 LogP 2.39360
Solubility N/A Melting Point 49-50 °C
Formula C9H8OS Boiling Point 324 °C at 760 mmHg
Molecular Weight 164.228 Flash Point 149.8 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39-24/25 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 5381-24-8 (3-Hydroxymetnylbenzo[b]thiophene) Hazard Symbols IrritantXi
Synonyms

3-(Hydroxymethyl)benzothiophene;[Benzo[β]thien-3-yl]methanol;3-Hydroxymetnylbenzo[β]thiophene;1-Benzothiophen-3-ylmethanol;

Article Data 14

3-Hydroxymetnylbenzo[b]thiophene Specification

The systematic name of 3-Hydroxymetnylbenzo[β]thiophene is 1-benzothiophen-3-ylmethanol. With the CAS registry number 5381-24-8, it is also named as Benzo[β]thiophene-3-methanol. The product's categories are Heterocycles; Heterocyclic Compound. In addition, its molecular formula is C9H8OS and molecular weight is 164.22.

The other characteristics of 3-Hydroxymetnylbenzo[β]thiophene can be summarized as: (1)ACD/LogP: 3.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.2; (4)ACD/LogD (pH 7.4): 3.2; (5)ACD/BCF (pH 5.5): 158.19; (6)ACD/BCF (pH 7.4): 158.19; (7)ACD/KOC (pH 5.5): 1305.53; (8)ACD/KOC (pH 7.4): 1305.53; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 37.47 Å2; (13)Index of Refraction: 1.698; (14)Molar Refractivity: 48.93 cm3; (15)Molar Volume: 126.8 cm3; (16)Polarizability: 19.39×10-24cm3; (17)Surface Tension: 56.5 dyne/cm; (18)Density: 1.294 g/cm3; (19)Flash Point: 149.8 °C; (20)Melting point: 49-50 °C; (21)Enthalpy of Vaporization: 59.75 kJ/mol; (22)Boiling Point: 324 °C at 760 mmHg; (23)Vapour Pressure: 0.000103 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing, gloves and eye/face protection to avoid contact with skin and eyes.

People can use the following data to convert to the molecule structure.
(1)SMILES: OCc1c2ccccc2sc1
(2)InChI: InChI=1/C9H8OS/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,10H,5H2
(3)InChIKey: UYGMKSKKGSUAHB-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C9H8OS/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,10H,5H2
(5)Std. InChIKey: UYGMKSKKGSUAHB-UHFFFAOYSA-N

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