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1-Benzofuran-5-carbaldehyde
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Name

1-Benzofuran-5-carbaldehyde

 EINECS N/A
CAS No. 10035-16-2 Density 1.238 g/cm3
PSA 30.21000 LogP 2.24530
Solubility N/A Melting Point 50.5°C
Formula C9H6O2 Boiling Point 251.5 °C at 760 mmHg
Molecular Weight 146.145 Flash Point 110.2 °C
Transport Information N/A Appearance Colorless to light yellow liquid
Safety 26-36/37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 10035-16-2 (1-Benzofuran-5-carbaldehyde) Hazard Symbols IrritantXi
Synonyms

5-Formylbenzofuran;Benzo[b]furan-5-carboxaldehyde;Benzofuran-5-carbaldehyde;5-Benzofurancarboxaldehyde;

Article Data 21

1-Benzofuran-5-carbaldehyde Synthetic route

55745-70-5

2,3-dihydro-benzofuran-5-carbaldehyde

10035-16-2

benzofuran-5-carbaldehyde

Conditions
ConditionsYield
With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile) In chlorobenzene at 80℃; for 1h;83%
With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile) In chlorobenzene at 20 - 80℃; for 1h; Inert atmosphere;75%
With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile) In chlorobenzene at 80℃; for 1h;60%
With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile) In chlorobenzene at 80℃; for 4h; Cooling with ice;55%
79002-39-4

benzo[b]furan-5-carbonitrile

10035-16-2

benzofuran-5-carbaldehyde

Conditions
ConditionsYield
Stage #1: benzo[b]furan-5-carbonitrile With diisobutylaluminium hydride In n-heptane; dichloromethane at -20 - -15℃; for 0.166667h;
Stage #2: With hydrogenchloride; water In n-heptane; dichloromethane		78%
Stage #1: benzo[b]furan-5-carbonitrile With diisobutylaluminium hydride In n-heptane; dichloromethane at -20 - -15℃; for 0.166667h;
Stage #2: With hydrogenchloride; water In n-heptane; dichloromethane at 20℃;		78%
With diisobutylaluminium hydride In dichloromethane at -15℃; for 0.166667h;
23145-07-5

5-bromobenzofuran

68-12-2, 33513-42-7

N,N-dimethyl-formamide

10035-16-2

benzofuran-5-carbaldehyde

Conditions
ConditionsYield
Stage #1: 5-bromobenzofuran With tert.-butyl lithium In diethyl ether; pentane at -78℃; for 2h;
Stage #2: N,N-dimethyl-formamide In diethyl ether; pentane for 1h;		75%
With tert.-butyl lithium In diethyl ether; pentane at -78 - 8℃; for 0.833333h;70%
Stage #1: 5-bromobenzofuran With tert.-butyl lithium In diethyl ether; pentane at -78℃; for 0.333333h;
Stage #2: N,N-dimethyl-formamide In diethyl ether; pentane at -78 - 20℃; for 0.5h; Product distribution / selectivity;		70%
68-12-2, 33513-42-7

N,N-dimethyl-formamide

10035-16-2

benzofuran-5-carbaldehyde

Conditions
ConditionsYield
Stage #1: 5-bromobenzofuran With tert.-butyl lithium In diethyl ether at -78℃; for 0.333333h;
Stage #2: N,N-dimethyl-formamide In diethyl ether at -25 - 20℃; for 3h;		67%
Stage #1: 5-bromobenzofuran With tert.-butyl lithium In diethyl ether at -78℃; for 0.333333h;
Stage #2: N,N-dimethyl-formamide In diethyl ether at -25 - 20℃;		67%
160625-49-0

3-ethynyl-4-methoxybenzaldehyde

10035-16-2

benzofuran-5-carbaldehyde

Conditions
ConditionsYield
With N,N,N,N,N,N-hexamethylphosphoric triamide; lithium chloride at 130℃; for 1.5h;58%
863659-50-1

3-(prop-1-enyl)-4-(prop-1-enyloxy)benzaldehyde

10035-16-2

benzofuran-5-carbaldehyde

Conditions
ConditionsYield
With tricyclohexylphosphine[1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-2-ylidine][benzylidene]ruthenium(II) dichloride In toluene at 90℃; for 3h;50%
41052-88-4

4-hydroxy-3-(2-propen-1-yl)benzaldehyde

10035-16-2

benzofuran-5-carbaldehyde

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: 89 percent / K2CO3 / acetone / 2 h / 60 °C
2: 82 percent / [RuClH(CO)(PPh3)3] / CH2Cl2 / 14 h / 65 °C
3: 50 percent / ((Mes)2C3H5N2)Cl2Ru=CHPh / toluene / 3 h / 90 °C
View Scheme
40663-68-1

4-(2-propenyloxy)benzaldehyde

10035-16-2

benzofuran-5-carbaldehyde

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: 41 percent / 0.17 h / 250 °C / microwave irradiation
2: 89 percent / K2CO3 / acetone / 2 h / 60 °C
3: 82 percent / [RuClH(CO)(PPh3)3] / CH2Cl2 / 14 h / 65 °C
4: 50 percent / ((Mes)2C3H5N2)Cl2Ru=CHPh / toluene / 3 h / 90 °C
View Scheme
136433-45-9

3-allyl-4-allyloxybenzaldehyde

10035-16-2

benzofuran-5-carbaldehyde

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 82 percent / [RuClH(CO)(PPh3)3] / CH2Cl2 / 14 h / 65 °C
2: 50 percent / ((Mes)2C3H5N2)Cl2Ru=CHPh / toluene / 3 h / 90 °C
View Scheme
123-08-0

4-hydroxy-benzaldehyde

n-nonyl halide

n-nonyl halide

10035-16-2

benzofuran-5-carbaldehyde

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1: K2CO3 / acetone
2: 41 percent / 0.17 h / 250 °C / microwave irradiation
3: 89 percent / K2CO3 / acetone / 2 h / 60 °C
4: 82 percent / [RuClH(CO)(PPh3)3] / CH2Cl2 / 14 h / 65 °C
5: 50 percent / ((Mes)2C3H5N2)Cl2Ru=CHPh / toluene / 3 h / 90 °C
View Scheme

1-Benzofuran-5-carbaldehyde Specification

The 5-Benzofurancarboxaldehyde, with CAS registry number 10035-16-2, belongs to the following product categories: (1)Furan & Benzofuran; (2)API intermediates. It has the systematic name of 1-benzofuran-5-carbaldehyde. This chemical is a kind of colorless to light yellow liquid. And the chemical formula of this chemical is C9H6O2.

Physical properties of 5-Benzofurancarboxaldehyde: (1)ACD/LogP: 2.09; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.09; (4)ACD/LogD (pH 7.4): 2.09; (5)ACD/BCF (pH 5.5): 22.89; (6)ACD/BCF (pH 7.4): 22.89; (7)ACD/KOC (pH 5.5): 327.24; (8)ACD/KOC (pH 7.4): 327.24; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 30.21 Å2; (13)Index of Refraction: 1.651; (14)Molar Refractivity: 43.14 cm3; (15)Molar Volume: 118 cm3; (16)Polarizability: 17.1×10-24cm3; (17)Surface Tension: 47.7 dyne/cm; (18)Enthalpy of Vaporization: 48.89 kJ/mol; (19)Vapour Pressure: 0.0203 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
The 5-Benzofurancarboxaldehyde irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=Cc2cc1c(occ1)cc2
(2)InChI: InChI=1/C9H6O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H
(3)InChIKey: LLLBDLDNTMMZHL-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C9H6O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H
(5)Std. InChIKey: LLLBDLDNTMMZHL-UHFFFAOYSA-N

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