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Cas Database

Name	5-Benzofuranol	EINECS	N/A
CAS No.	13196-10-6	Density	1.28g/cm³
PSA	33.37000	LogP	2.13840
Solubility	N/A	Melting Point	186-187℃
Formula	C₈H₆O₂	Boiling Point	247.139 °C at 760 mmHg
Molecular Weight	134.134	Flash Point	103.267 °C
Transport Information	N/A	Appearance	N/A
Safety		Risk Codes	N/A
Molecular Structure		Hazard Symbols	N/A
Synonyms	5-BENZOFURANOL;5-Hydroxybenzofuran;Benzofuran-5-ol;5-Hydroxybenzo[b]furan;Benzo[b]furan-5-ol;1-benzofuran-5-ol	Article Data	37

5-Benzofuranol Synthetic route

: 13391-28-1
5-methoxybenzofuran

: 13196-10-6
benzofuran-5-ol

Conditions

Conditions	Yield
With boron tribromide In dichloromethane at -78 - 20℃; for 2h; Inert atmosphere;	89%
With boron tribromide In dichloromethane at -78 - 20℃; for 3h; Inert atmosphere; regioselective reaction;	85%
With boron tribromide-dimethyl sulfide complex In chlorobenzene at 130℃; for 12h;	80%

: 23145-07-5
5-bromobenzofuran

: 13196-10-6
benzofuran-5-ol

Conditions

Conditions	Yield
With dicyclohexyl-(2′,4′,6′-triisopropyl-3,6-dimethoxy-[1,1′-biphenyl]-2-yl)phosphine; boric acid; palladium diacetate; caesium carbonate In 1-methyl-pyrrolidin-2-one at 80℃; for 24h; Schlenk technique; Inert atmosphere;	66%

: 331834-13-0
2,3-dihydro-1-benzofuran-5-ylboronic acid

: 13196-10-6
benzofuran-5-ol

Conditions

Conditions	Yield
With water; triethylamine In acetonitrile at 20℃; for 36h; Irradiation;	56%
With Oxone; potassium phosphate; 2-(biphenyl-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane In water at 70℃; for 1h; chemoselective reaction;

: 3673-68-5
2-(3,5-di-t-butyl-4-hydroxyphenyl)ethanol

A: 106-44-5
p-cresol

B: 13196-10-6
benzofuran-5-ol

C: 123-07-9
4-Ethylphenol

D: 501-94-0
p-hydroxyphenethyl alcohol

E: 1240059-73-7
1-[4-(2-hydroxyethyl)phenoxy]-2-(4'-hydroxyphenyl)ethane

F: 501123-58-6
di[2-(4-hydroxyphenyl)]ethyl ether

G: C24H34O3

H: 117516-54-8
6-tert-butyl-5-hydroxybenzofuran

I: 108-95-2
phenol

Conditions

Conditions	Yield
at 295 - 298℃; for 22h; Inert atmosphere;	A n/a B n/a C n/a D 55% E n/a F 40 g G n/a H n/a I n/a

...Expand

: 609-39-2
2-nitrofuran

: 54125-02-9
danishefsky's diene

: 13196-10-6
benzofuran-5-ol

Conditions

Conditions	Yield
In benzene at 120℃; for 72h; Diels-Alder reaction;	50%

: 152560-12-8
(+)-(3S)-3-hydroxy-2,3-dihydrobenzofuran

A: 13196-10-6
benzofuran-5-ol

B: 141977-89-1
(+)-(4R,5S)-cis-4,5-dihydroxy-4,5-dihydrobenzofuran

C: (+)-(3S)-3,5-dihydroxy-2,3-dihydrobenzofuran

Conditions

Conditions	Yield
for 22h; Pseudomonas putida UV4;	A 13% B 4% C 22%

: 496-16-2
2,3-Dihydrobenzofuran

A: 13196-10-6
benzofuran-5-ol

B: 152560-12-8
(+)-(3S)-3-hydroxy-2,3-dihydrobenzofuran

C: 152560-17-3
(-)-(3R)-3-hydroxy-2,3-dihydrobenzofuran

Conditions

Conditions	Yield
Pseudomonas putida UV4; Yields of byproduct given;	A 9% B n/a C n/a
Pseudomonas putida UV4; Yield given. Yields of byproduct given. Title compound not separated from byproducts;

: 5380-80-3
(-/+)-3-hydroxy-2,3-dihydrobenzofuran

A: 13196-10-6
benzofuran-5-ol

B: 141852-40-6, 141977-89-1
(-)-(4S,5R)-cis-4,5-dihydroxy-4,5-dihydrobenzofuran

C: 141977-89-1
(+)-(4R,5S)-cis-4,5-dihydroxy-4,5-dihydrobenzofuran

D: (+)-(3S)-3,5-dihydroxy-2,3-dihydrobenzofuran

Conditions

Conditions	Yield
for 20h; Pseudomonas putida UV4; Yield given. Further byproducts given. Title compound not separated from byproducts;	A 4% B n/a C n/a D n/a

: 5380-80-3
(-/+)-3-hydroxy-2,3-dihydrobenzofuran

A: 13196-10-6
benzofuran-5-ol

B: 141977-89-1
(+)-(4R,5S)-cis-4,5-dihydroxy-4,5-dihydrobenzofuran

C: (+)-(3S)-3,5-dihydroxy-2,3-dihydrobenzofuran

D: (-)-(3S)-3,5-dihydroxy-2,3-dihydrobenzofuran

Conditions

Conditions	Yield
for 20h; Pseudomonas putida UV4; Further byproducts given. Yields of byproduct given;	A 4% B n/a C n/a D n/a
for 20h; Pseudomonas putida UV4; Yield given. Further byproducts given. Title compound not separated from byproducts;	A 4% B n/a C n/a D n/a

: 152560-17-3
(-)-(3R)-3-hydroxy-2,3-dihydrobenzofuran

A: 13196-10-6
benzofuran-5-ol

B: (-)-(3S)-3,5-dihydroxy-2,3-dihydrobenzofuran

Conditions

Conditions	Yield
for 22h; Pseudomonas putida UV4;	A 2% B 3%

5-Benzofuranol Specification

The 5-Benzofuranol, with CAS registry number 13196-10-6, has the systematic name of 1-benzofuran-5-ol. Besides this, it is also called benzofuran-5-ol. And the chemical formula of this chemical is C₈H₆O₂.

Physical properties of 5-Benzofuranol: (1)ACD/LogP: 2.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 17; (6)ACD/BCF (pH 7.4): 17; (7)ACD/KOC (pH 5.5): 268; (8)ACD/KOC (pH 7.4): 265; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 33.37 Å²; (13)Index of Refraction: 1.651; (14)Molar Refractivity: 38.277 cm³; (15)Molar Volume: 104.774 cm³; (16)Polarizability: 15.174×10^-24cm³; (17)Surface Tension: 51.079 dyne/cm; (18)Density: 1.28 g/cm³; (19)Flash Point: 103.267 °C; (20)Enthalpy of Vaporization: 50.389 kJ/mol; (21)Boiling Point: 247.139 °C at 760 mmHg; (22)Vapour Pressure: 0.017 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Oc2cc1c(occ1)cc2
(2)InChI: InChI=1/C8H6O2/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5,9H
(3)InChIKey: IZFOPMSVNDORMZ-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C8H6O2/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5,9H
(5)Std. InChIKey: IZFOPMSVNDORMZ-UHFFFAOYSA-N

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