2-(4-Hydroxyphenyl)benzo[b]thiophene-6-ol supplier

Name
2-(4-Hydroxyphenyl)benzo[b]thiophene-6-ol
EINECS
CAS No. 63676-22-2
Article Data10
CAS DataBase
Density 1.383 g/cm³
Solubility
Melting Point 295 °C(dec.)
Formula C₁₄H₁₀O₂S
Boiling Point 477 °C at 760 mmHg
Molecular Weight 242.298
Flash Point 242.3 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 2-(4-hydroxyphenyl)-Benzo[b]thiophene-6-ol
PSA 68.70000
LogP 3.97950

Synthetic route

: 63675-74-1
2-(4'-methoxyphenyl)-6-methoxybenzothiophene

: 63676-22-2
6-hydroxy-2-(4-hydroxyphenyl)benzo[B]-thiophene

Conditions

Conditions	Yield
With boron tribromide In dichloromethane at 0 - 5℃;	89.3%
With pyridine hydrochloride at 190℃; for 1h;	87%
With pyridine hydrochloride at 180℃; for 1h;	87%

: 90560-10-4
6-methoxy-benzo[b]thiophene

: 63676-22-2
6-hydroxy-2-(4-hydroxyphenyl)benzo[B]-thiophene

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1.1: BuLi 1.2: B(OiPr)3 1.3: HCl 2.1: Na2CO3; Pd(PPh3)4 3.1: BBr3 View Scheme

: 15570-12-4
3-methoxybenzenethiol

o-CHO-C6H4-X (X=NO2 or F): o-CHO-C6H4-X (X=NO2 or F)

: 63676-22-2
6-hydroxy-2-(4-hydroxyphenyl)benzo[B]-thiophene

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1.1: K2CO3 / acetone 1.2: BF3*Et2O 2.1: BuLi 2.2: B(OiPr)3 2.3: HCl 3.1: Na2CO3; Pd(PPh3)4 4.1: BBr3 View Scheme

: 182133-35-3
6-methoxy-benzo[b]thiophen-2-yl boronic acid

: 63676-22-2
6-hydroxy-2-(4-hydroxyphenyl)benzo[B]-thiophene

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: Na2CO3; Pd(PPh3)4 2: BBr3 View Scheme

: 15570-12-4
3-methoxybenzenethiol

: 63676-22-2
6-hydroxy-2-(4-hydroxyphenyl)benzo[B]-thiophene

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 80.4 percent / KOH / ethanol; H2O; ethyl acetate / Ambient temperature 2: 69 percent / PPA / 1 h / 85 - 90 °C 3: 71 percent / pyridine hydrochloride / 6 h / 220 °C View Scheme

: 63675-73-0
α-(3-methoxyphenyl-thio)-4-methoxyacetophenone

: 63676-22-2
6-hydroxy-2-(4-hydroxyphenyl)benzo[B]-thiophene

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 69 percent / PPA / 1 h / 85 - 90 °C 2: 71 percent / pyridine hydrochloride / 6 h / 220 °C View Scheme

: 2632-13-5
2-Bromo-4'-methoxyacetophenone

: 63676-22-2
6-hydroxy-2-(4-hydroxyphenyl)benzo[B]-thiophene

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 80.4 percent / KOH / ethanol; H2O; ethyl acetate / Ambient temperature 2: 69 percent / PPA / 1 h / 85 - 90 °C 3: 71 percent / pyridine hydrochloride / 6 h / 220 °C View Scheme

: 98-88-4
benzoyl chloride

: 63676-22-2
6-hydroxy-2-(4-hydroxyphenyl)benzo[B]-thiophene

: 84449-64-9
6-(benzoyloxy)-2-<4-(benzoyloxy)phenyl>benzothiophene

Conditions

Conditions	Yield
With pyridine; dmap Ambient temperature;	99%

: 124-63-0
methanesulfonyl chloride

: 63676-22-2
6-hydroxy-2-(4-hydroxyphenyl)benzo[B]-thiophene

: 84449-65-0
6-<(methylsulfonyl)oxy>-2-<4-<(methylsulfonyl)oxy>phenyl>benzothiophene

Conditions

Conditions	Yield
With pyridine; dmap Ambient temperature;	99%

: 108-24-7
acetic anhydride

: 63676-22-2
6-hydroxy-2-(4-hydroxyphenyl)benzo[B]-thiophene

: 84449-63-8
6-acetoxy-2-(4-acetoxyphenyl)benzo[b]thiophene

Conditions

Conditions	Yield
With pyridine; dmap Ambient temperature;	97%

: 109-65-9
1-bromo-butane

: 63676-22-2
6-hydroxy-2-(4-hydroxyphenyl)benzo[B]-thiophene

: C22H26O2S

Conditions

Conditions	Yield
With potassium carbonate In butanone at 100℃; for 24h;	92%
With potassium carbonate In butanone at 100℃; for 24h;

: 111-83-1
1-bromo-octane

: 63676-22-2
6-hydroxy-2-(4-hydroxyphenyl)benzo[B]-thiophene

: C30H42O2S

Conditions

Conditions	Yield
With potassium carbonate In butanone at 100℃; for 24h;	80%
With potassium carbonate In butanone at 100℃; for 24h;

: 112-71-0
1-Bromotetradecane

: 63676-22-2
6-hydroxy-2-(4-hydroxyphenyl)benzo[B]-thiophene

: C42H66O2S

Conditions

Conditions	Yield
With potassium carbonate In butanone at 100℃; for 24h;	80%
With potassium carbonate In butanone at 100℃; for 24h;

: 381-98-6
trifluoromethyacrylic acid

: 63676-22-2
6-hydroxy-2-(4-hydroxyphenyl)benzo[B]-thiophene

: C22H12F6O4S

Conditions

Conditions	Yield
With dmap; dicyclohexyl-carbodiimide In dichloromethane at 25℃;	51%

: 79-41-4
poly(methacrylic acid)

: 63676-22-2
6-hydroxy-2-(4-hydroxyphenyl)benzo[B]-thiophene

: C22H18O4S

Conditions

Conditions	Yield
With dmap; dicyclohexyl-carbodiimide In dichloromethane at 25℃;	50%

: 63676-22-2
6-hydroxy-2-(4-hydroxyphenyl)benzo[B]-thiophene

: 63676-25-5
6-hydroxy-2-(4-hydroxyphenyl)-3-[4-(2-pyrrolidinoethoxy)benzoyl]benzo[b]thiophene

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 97 percent / 4-(dimethylamino)pyridine, pyridine / Ambient temperature 2: AlCl3 / 1,2-dichloro-ethane / 1 h 3: 5 N NaOH / methanol / 2 h / Ambient temperature View Scheme
Multi-step reaction with 3 steps 1: 99 percent / 4-(dimethylamino)pyridine, pyridine / Ambient temperature 2: AlCl3 / 1,2-dichloro-ethane / 1.5 h 3: water, methanesulfonic acid / ethanol / 72 h / Heating View Scheme
Multi-step reaction with 3 steps 1: 99 percent / 4-(dimethylamino)pyridine, pyridine / Ambient temperature 2: 92 percent / AlCl3 / 1,2-dichloro-ethane / 16 h 3: 79 percent / 5 N aq. NaOH / tetrahydrofuran; methanol / 60 h / Ambient temperature View Scheme

: 63676-22-2
6-hydroxy-2-(4-hydroxyphenyl)benzo[B]-thiophene

: 84449-90-1
Raloxifen

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 99 percent / 4-(dimethylamino)pyridine, pyridine / Ambient temperature 2: 93 percent / trifluoromethanesulfonic acid / 1,2-dichloro-ethane / Heating 3: 42 percent / 5 N aq. NaOH / ethanol / 1.5 h / Heating View Scheme

: 63676-22-2
6-hydroxy-2-(4-hydroxyphenyl)benzo[B]-thiophene

: 84449-86-5
6-hydroxy-2-(4-hydroxyphenyl)-3-[4-(2-dimethylamino-ethoxy)benzoyl]benzo[B]thiophene

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 99 percent / 4-(dimethylamino)pyridine, pyridine / Ambient temperature 2: 86 percent / AlCl3 / 1,2-dichloro-ethane / 16 h 3: 46 percent / 5 N aq. NaOH / ethanol / 1.5 h / Heating View Scheme

: 63676-22-2
6-hydroxy-2-(4-hydroxyphenyl)benzo[B]-thiophene

: 84449-96-7
<6-hydroxy-2-(4-hydroxyphenyl)benzothien-3-yl><4-<2-(diethylamino)ethoxy>phenyl>methanone

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 99 percent / 4-(dimethylamino)pyridine, pyridine / Ambient temperature 2: 80 percent / AlCl3 / 1,2-dichloro-ethane / 16 h 3: 71 percent / 5 N aq. NaOH / tetrahydrofuran; methanol / 24 h / Ambient temperature View Scheme

: 63676-22-2
6-hydroxy-2-(4-hydroxyphenyl)benzo[B]-thiophene

: 84449-88-7
<6-hydroxy-2-(4-hydroxyphenyl)benzothien-3-yl><4-<2-ethoxy>phenyl>methanone

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 99 percent / 4-(dimethylamino)pyridine, pyridine / Ambient temperature 2: 76 percent / AlCl3 / 1,2-dichloro-ethane / 16 h 3: 70 percent / 5 N aq. NaOH / tetrahydrofuran; methanol / 24 h / Ambient temperature View Scheme

: 63676-22-2
6-hydroxy-2-(4-hydroxyphenyl)benzo[B]-thiophene

: 84449-87-6
<6-hydroxy-2-(4-hydroxyphenyl)benzothien-3-yl><4-<2-(1-hexahydroazepinyl)ethoxy>phenyl>methanone

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 99 percent / 4-(dimethylamino)pyridine, pyridine / Ambient temperature 2: 73 percent / AlCl3 / 1,2-dichloro-ethane / 16 h 3: 38 percent / 5 N aq. NaOH / ethanol / 1.5 h / Heating View Scheme

: 63676-22-2
6-hydroxy-2-(4-hydroxyphenyl)benzo[B]-thiophene

: 84449-67-2
<6-acetoxy-2-(4-acetoxyphenyl)benzothien-3-yl><4-<2-(1-pyrrolidinyl)ethoxy>phenyl>methanone hydrochloride

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 97 percent / 4-(dimethylamino)pyridine, pyridine / Ambient temperature 2: AlCl3 / 1,2-dichloro-ethane / 1 h View Scheme

: 63676-22-2
6-hydroxy-2-(4-hydroxyphenyl)benzo[B]-thiophene

: 84449-71-8
6-methanesulfonyloxy-2-(4-methanesulfonyloxyphenyl)-3-[4-(2-dimethylaminoethoxy)benzoyl]benzo[b]-thiophene, hydrochloride

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 99 percent / 4-(dimethylamino)pyridine, pyridine / Ambient temperature 2: 86 percent / AlCl3 / 1,2-dichloro-ethane / 16 h View Scheme

: 63676-22-2
6-hydroxy-2-(4-hydroxyphenyl)benzo[B]-thiophene

: 84449-95-6
3-[4-(2-diethylaminoethoxy)benzoyl]-6-methanesulfonyloxy-2-(4-methanesulfonyloxyphenyl)benzo[b]thiophene, hydrochloride

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 99 percent / 4-(dimethylamino)pyridine, pyridine / Ambient temperature 2: 80 percent / AlCl3 / 1,2-dichloro-ethane / 16 h View Scheme

: 63676-22-2
6-hydroxy-2-(4-hydroxyphenyl)benzo[B]-thiophene

: 84449-70-7
6-methanesulfonyloxy-2-(4-methanesulfonyloxyphenyl)-3-[4-(2-pyrrolidinoethoxy)benzoyl]benzo[b]thiophene, hydrochloride

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 99 percent / 4-(dimethylamino)pyridine, pyridine / Ambient temperature 2: 92 percent / AlCl3 / 1,2-dichloro-ethane / 16 h View Scheme

: 63676-22-2
6-hydroxy-2-(4-hydroxyphenyl)benzo[B]-thiophene

: 84449-85-4
<6-<(methylsulfonyl)oxy>-2-<4-<(methylsulfonyl)oxy>phenyl>benzothien-3-yl><4-<2-(1-pyrrolidinyl)ethoxy>phenyl>methanone hydrochloride

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 99 percent / 4-(dimethylamino)pyridine, pyridine / Ambient temperature 2: 93 percent / trifluoromethanesulfonic acid / 1,2-dichloro-ethane / Heating View Scheme

: 63676-22-2
6-hydroxy-2-(4-hydroxyphenyl)benzo[B]-thiophene

: 84449-75-2
3-[4-(2-diisopropylaminoethoxy)benzoyl]-6-methanesulfonyloxy-2-(4-methanesulfonyloxyphenyl)benzo[b]thiophene, hydrochloride

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 99 percent / 4-(dimethylamino)pyridine, pyridine / Ambient temperature 2: 76 percent / AlCl3 / 1,2-dichloro-ethane / 16 h View Scheme

: 63676-22-2
6-hydroxy-2-(4-hydroxyphenyl)benzo[B]-thiophene

: 84449-72-9
6-methanesulfonyloxy-2-(4-methanesulfonyloxyphenyl)-3-[4-(2-hexamethyleneiminoethoxy)benzoyl]benzo[b]thiophene, hydrochloride

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 99 percent / 4-(dimethylamino)pyridine, pyridine / Ambient temperature 2: 73 percent / AlCl3 / 1,2-dichloro-ethane / 16 h View Scheme

: 63676-22-2
6-hydroxy-2-(4-hydroxyphenyl)benzo[B]-thiophene

: 84449-69-4
<6-(benzoyloxy)-2-<4-(benzoyloxy)phenyl>benzothien-3-yl><4-<2-(1-pyrrolidinyl)ethoxy>phenyl>methanone hydrochloride

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 99 percent / 4-(dimethylamino)pyridine, pyridine / Ambient temperature 2: AlCl3 / 1,2-dichloro-ethane / 1.5 h View Scheme

2-(4-Hydroxyphenyl)benzo[b]thiophene-6-ol Specification

The 2-(4-Hydroxyphenyl)benzo[b]thiophene-6-ol is an organic compound with the formula C₁₄H₁₀O₂S. The systematic name of this chemical is 2-(4-hydroxyphenyl)-1-benzothiophene-6-ol and the CAS registry number is 63676-22-2. In addition, the molecular weight is 242.29.

The other characteristics of 2-(4-Hydroxyphenyl)benzo[b]thiophene-6-ol can be summarized as: (1)ACD/LogP: 4.63; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 46.7 Å²; (7)Index of Refraction: 1.742; (8)Molar Refractivity: 70.83 cm³; (9)Molar Volume: 175.1 cm³; (10)Polarizability: 28.08×10^-24 cm³; (11)Surface Tension: 65.1 dyne/cm; (12)Density: 1.383 g/cm³; (13)Flash Point: 242.3 °C; (14)Enthalpy of Vaporization: 76.91 kJ/mol; (15)Boiling Point: 477 °C at 760 mmHg; (16)Vapour Pressure: 1.01E-09 mmHg at 25°C。

People can use the following data to convert to the molecule structure.
1. SMILES:Oc3ccc(c2sc1cc(O)ccc1c2)cc3
2. InChI:InChI=1/C14H10O2S/c15-11-4-1-9(2-5-11)13-7-10-3-6-12(16)8-14(10)17-13/h1-8,15-16H
3. InChIKey:MDGWZLQPNOETLH-UHFFFAOYAR
4. Std. InChI:InChI=1S/C14H10O2S/c15-11-4-1-9(2-5-11)13-7-10-3-6-12(16)8-14(10)17-13/h1-8,15-16H
5. Std. InChIKey:MDGWZLQPNOETLH-UHFFFAOYSA-N

Product Name

2-(4-Hydroxyphenyl)benzo[b]thiophene-6-ol

Synthetic route

2-(4-Hydroxyphenyl)benzo[b]thiophene-6-ol Specification

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