Name: Protocatechualdehyde
SKU: 139-85-5

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Basic Information

Molecular Structure:
CAS No.:	139-85-5
Name:	Protocatechualdehyde
Article Data:	150

Formula:	C₇H₆O₃
Molecular Weight:	138.123
Synonyms:	3,4-Dihydroxybenzenecarbonal;Rancinamycin IV;Benzaldehyde, 3,4-dihydroxy- (9CI);4-Formyl-1, 2-dihydroxybenzene;Benzaldehyde, 3,4-dihydroxy-;Protocatechualdehyde;Benzaldehyde,3,4-dihydroxy-;3,4-Dihydroxy Benzaldehyde;3,4-dihydroxyBenzaldehyde;protocatechualdehyde;
EINECS:	205-377-7
Density:	1.409 g/cm³
Melting Point:	150-157 °C(lit.)
Boiling Point:	295.4 °C at 760 mmHg
Flash Point:	146.7 °C
Solubility:	Water solubility: 50 g/L (20 °C)
Appearance:	brown powder
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-37/39
PSA:	57.53000
LogP:	0.91030

Synthetic route

: 121-33-5
vanillin

: 139-85-5
3,4-dihydroxybenzaldehyde

Conditions

Conditions	Yield
With boron tribromide In dichloromethane at 4℃; for 1h;	100%
With boron tribromide-dimethyl sulfide complex In 1,2-dichloro-ethane at 83.5℃; for 0.1h;	99.3%
Stage #1: vanillin With boron tribromide-dimethyl sulfide complex In dichloromethane at 0 - 20℃; Inert atmosphere; Stage #2: With water In methanol; dichloromethane at 0℃; for 0.166667h; Inert atmosphere;	99%

: 621-59-0
isovanillin

: 139-85-5
3,4-dihydroxybenzaldehyde

Conditions

Conditions	Yield
Stage #1: isovanillin With pyridine; iodine; aluminium In acetonitrile for 18h; Reflux; Stage #2: With hydrogenchloride In water; acetonitrile at 20℃;	99%
With aluminium(III) iodide In dimethyl sulfoxide; acetonitrile at 80℃; for 18h;	95%
With aluminium(III) iodide; dimethyl sulfoxide In acetonitrile at 80℃; for 18h;	95%

: 120-57-0
piperonal

: 139-85-5
3,4-dihydroxybenzaldehyde

Conditions

Conditions	Yield
With boron trichloride - methyl sulfide complex In 1,2-dichloro-ethane at 83.5℃; for 29.5h; other reagent;	98.5%
With aluminium(III) iodide; tetra-(n-butyl)ammonium iodide In cyclohexane for 1.5h; Heating;	84%
With titanium tetrachloride In dichloromethane at -20 - -10℃; for 4h; Inert atmosphere;	68.4%

: 6515-06-6
3,4-bis-methoxymethoxy-benzaldehyde

: 139-85-5
3,4-dihydroxybenzaldehyde

Conditions

Conditions	Yield
With toluene-4-sulfonic acid In neat (no solvent, solid phase) at 20℃; for 0.583333h; Green chemistry;	98%

: 138490-94-5
2-iodoisovanillin

: 139-85-5
3,4-dihydroxybenzaldehyde

Conditions

Conditions	Yield
In [(2)H6]acetone; dichloromethane	96.1%

: 121-32-4
4-hydroxy-3-ethoxybenzaldehyde

: 139-85-5
3,4-dihydroxybenzaldehyde

Conditions

Conditions	Yield
With aluminium(III) iodide In dimethyl sulfoxide; acetonitrile at 80℃; for 18h;	96%
With aluminium(III) iodide; dimethyl sulfoxide In acetonitrile at 80℃; for 18h;	95%
With aluminium(III) iodide; calcium oxide In acetonitrile at 80℃; for 18h;	93%

: 102-32-9
3,4-dihydroxyphenylacetate

: 139-85-5
3,4-dihydroxybenzaldehyde

Conditions

Conditions	Yield
With dipotassium peroxodisulfate In water at 90℃; for 12h; Green chemistry;	63%

: 120-80-9
benzene-1,2-diol

: 139-85-5
3,4-dihydroxybenzaldehyde

Conditions

Conditions	Yield
	62.4%

: 120-14-9
3,4-dimethoxy-benzaldehyde

A: 121-33-5
vanillin

B: 139-85-5
3,4-dihydroxybenzaldehyde

Conditions

Conditions	Yield
With 1-methyl-pyrrolidin-2-one; potassium carbonate; thiophenol for 0.25h; Heating;	A 58% B 20%

: 4383-06-6
3-hydroxy-4-methoxybenzyl alcohol

: 139-85-5
3,4-dihydroxybenzaldehyde

Conditions

Conditions	Yield
Stage #1: 3-hydroxy-4-methoxybenzyl alcohol With 1-hydroxy-3H-benz[d][1,2]iodoxole-1,3-dione In tetrahydrofuran at 20℃; Darkness; Stage #2: With sodium dithionite; water In tetrahydrofuran Darkness;	56%

Raw Materials

120-57-0

498-00-0

7722-84-1

100-83-4

134761-52-7

50-00-0

7446-70-0

458-35-5

Downstream Products

537-73-5

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Specification

3,4-Dihydroxybenzaldehyde, its cas register number is 139-85-5. It also can be called Protocatechualdehyde; Rancinamycin IV; and 4-Formyl-1,2-dihydroxybenzene. It is hazardous, so the first aid measures and others should be known. In addition, 3,4-Dihydroxybenzaldehyde could be stable under normal temperatures and pressures. It is not compatible with strong oxidizing agents, and you must not take it with incompatible materials. And also prevent it to broken down into hazardous decomposition products: Carbon monoxide, carbon dioxide. 3,4-Dihydroxybenzaldehyde is an important pharmaceutical intermediate, and can be used for synthesis of antibiotics and anti-inflammatory drugs.

Physical properties about 3,4-Dihydroxybenzaldehyde are: (1)ACD/LogP: 0.934; (2)ACD/LogD (pH 5.5): 0.93; (3)ACD/LogD (pH 7.4): 0.72; (4)ACD/BCF (pH 5.5): 2.99; (5)ACD/BCF (pH 7.4): 1.84; (6)ACD/KOC (pH 5.5): 76.12; (7)ACD/KOC (pH 7.4): 46.86; (8)#H bond acceptors: 3; (9)#H bond donors: 2; (10)Index of Refraction: 1.674 ; (11)Molar Refractivity: 36.769 cm³; (12)Molar Volume: 97.959 cm³; (13)Polarizability: 14.576 10-24cm³; (14)Surface Tension: 69.0270004272461 dyne/cm; (15)Density: 1.41 g/cm³; (16)Flash Point: 146.695 °C; (17)Enthalpy of Vaporization: 55.655 kJ/mol; (18)Boiling Point: 295.418 °C at 760 mmHg; (19)Vapour Pressure: 0.00100000004749745 mmHg at 25°C

When you are using this chemical, please be cautious about it as the following:
1. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice;
2. Wear suitable protective clothing;
3. Wear suitable gloves and eye/face protection;

You can still convert the following datas into molecular structure:
(1)InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H;
(2)InChIKey=IBGBGRVKPALMCQ-UHFFFAOYSA-N;
(3)Smilesc1(cc(c(O)cc1)O)C=O

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	205mg/kg (205mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION	Annales Pharmaceutiques Francaises. Vol. 15, Pg. 461, 1957.
mouse	LD50	intravenous	56mg/kg (56mg/kg)		U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#07875,