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Product Name:
3,4-Dihydroxybenzaldehyde
CAS No:
139-85-5
Usage:
ADF
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Product Introduction

3,4-Dihydroxybenzaldehyde (CAS 139-85-5)
Synonym: Protocatechuic aldehyde
Application: An apoptosis inducer of human leukemia cells
CAS Number: 139-85-5
Purity:        ≥98%
Molecular Weight: 138.12
Molecular Formula: C7H6O3

Technical Information

Physical State: Solid
Storage: Store at 4° C
Melting Point: 150-159° C
Boiling Point: ~295.4° C at 760 mmHg (Predicted)
Density: ~1.4 g/cm3 (Predicted)

Safety and Reference Information
PubChem CID: 8768
SMILES: OC1=CC=C(C=O)C=C1O


3,4-Dihydroxybenzaldehyde (CAS 139-85-5), 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 (CAS 139-85-5) 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 (CAS 139-85-5) is an important pharmaceutical intermediate, and can be used for synthesis of antibiotics and anti-inflammatory drugs.

Physical properties about 3,4-Dihydroxybenzaldehyde (CAS 139-85-5) 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,