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CAS No.: | 13196-10-6 |
---|---|
Name: | 5-Benzofuranol |
Article Data: | 37 |
Molecular Structure: | |
Formula: | C8H6O2 |
Molecular Weight: | 134.134 |
Synonyms: | 5-BENZOFURANOL;5-Hydroxybenzofuran;Benzofuran-5-ol;5-Hydroxybenzo[b]furan;Benzo[b]furan-5-ol;1-benzofuran-5-ol |
Density: | 1.28g/cm3 |
Melting Point: | 186-187℃ |
Boiling Point: | 247.139 °C at 760 mmHg |
Flash Point: | 103.267 °C |
PSA: | 33.37000 |
LogP: | 2.13840 |
5-methoxybenzofuran
benzofuran-5-ol
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% |
5-bromobenzofuran
benzofuran-5-ol
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% |
2,3-dihydro-1-benzofuran-5-ylboronic acid
benzofuran-5-ol
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; |
2-(3,5-di-t-butyl-4-hydroxyphenyl)ethanol
A
p-cresol
B
benzofuran-5-ol
C
4-Ethylphenol
D
p-hydroxyphenethyl alcohol
E
1-[4-(2-hydroxyethyl)phenoxy]-2-(4'-hydroxyphenyl)ethane
F
di[2-(4-hydroxyphenyl)]ethyl ether
H
6-tert-butyl-5-hydroxybenzofuran
I
phenol
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 |
Conditions | Yield |
---|---|
In benzene at 120℃; for 72h; Diels-Alder reaction; | 50% |
(+)-(3S)-3-hydroxy-2,3-dihydrobenzofuran
A
benzofuran-5-ol
B
(+)-(4R,5S)-cis-4,5-dihydroxy-4,5-dihydrobenzofuran
Conditions | Yield |
---|---|
for 22h; Pseudomonas putida UV4; | A 13% B 4% C 22% |
2,3-Dihydrobenzofuran
A
benzofuran-5-ol
B
(+)-(3S)-3-hydroxy-2,3-dihydrobenzofuran
C
(-)-(3R)-3-hydroxy-2,3-dihydrobenzofuran
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; |
(-/+)-3-hydroxy-2,3-dihydrobenzofuran
A
benzofuran-5-ol
B
(-)-(4S,5R)-cis-4,5-dihydroxy-4,5-dihydrobenzofuran
C
(+)-(4R,5S)-cis-4,5-dihydroxy-4,5-dihydrobenzofuran
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 |
(-/+)-3-hydroxy-2,3-dihydrobenzofuran
A
benzofuran-5-ol
B
(+)-(4R,5S)-cis-4,5-dihydroxy-4,5-dihydrobenzofuran
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 |
(-)-(3R)-3-hydroxy-2,3-dihydrobenzofuran
A
benzofuran-5-ol
Conditions | Yield |
---|---|
for 22h; Pseudomonas putida UV4; | A 2% B 3% |
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