Name: 3-Hydroxymetnylbenzo[b]thiophene
SKU: 5381-24-8

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Basic Information

Molecular Structure:
CAS No.:	5381-24-8
Name:	3-Hydroxymetnylbenzo[b]thiophene
Article Data:	14

Formula:	C₉H₈OS
Molecular Weight:	164.228
Synonyms:	3-(Hydroxymethyl)benzothiophene;[Benzo[β]thien-3-yl]methanol;3-Hydroxymetnylbenzo[β]thiophene;1-Benzothiophen-3-ylmethanol;
Density:	1.294 g/cm³
Melting Point:	49-50 °C
Boiling Point:	324 °C at 760 mmHg
Flash Point:	149.8 °C
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36/37/39-24/25
PSA:	48.47000
LogP:	2.39360

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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