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139-85-5 molecular structure
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3,4-dihydroxybenzaldehyde

ChemBase ID: 69100
Molecular Formular: C7H6O3
Molecular Mass: 138.12074
Monoisotopic Mass: 138.03169405
SMILES and InChIs

SMILES:
C(=O)c1cc(c(cc1)O)O
Canonical SMILES:
O=Cc1ccc(c(c1)O)O
InChI:
InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H
InChIKey:
IBGBGRVKPALMCQ-UHFFFAOYSA-N

Cite this record

CBID:69100 http://www.chembase.cn/molecule-69100.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,4-dihydroxybenzaldehyde
IUPAC Traditional name
3,4-dihydroxybenzaldehyde
Synonyms
1,2-Dihydroxy-4-formylbenzene
3,4-Dihydroxybenzenecarbonal
4-Formyl-1,2-benzenediol
4-Formyl-1,2-dihydroxybenzene
NC 033
NSC 22961
3,4-Dihydroxybenzaldehyde
Protocatechualdehyde
Rancinamycin IV
3,4-Dihydroxybenzyl aldehyde
Protocatechuic aldehyde
4-Formylcatechol
4-Formylbenzene-1,2-diol
3,4-Dihydroxybenzaldehyde
3,4-Dihydroxybenzaldehyde
PROTOCATECHUALDEHYDE
3,4-Dihydroxy benzaldehyde
原儿茶醛
3,4-二羟基苯甲醛
CAS Number
139-85-5
EC Number
205-377-7
MDL Number
MFCD00003370
Beilstein Number
774381
Merck Index
147893
PubChem SID
24866106
24893348
162034829
24863372
PubChem CID
8768
CHEMBL
222021
Wikipedia Title
Protocatechuic_aldehyde
Flavis Number
5.142

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.4598083  H Acceptors
H Donor LogD (pH = 5.5) 1.0739142 
LogD (pH = 7.4) 0.8092091  Log P 1.0786176 
Molar Refractivity 36.6038 cm3 Polarizability 13.463663 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Water expand Show data source
Apperance
Light Brown Solid expand Show data source
Powder expand Show data source
Melting Point
150-155 °C expand Show data source
150-157 °C(lit.) expand Show data source
152-157°C expand Show data source
153-155°C expand Show data source
154-156°C expand Show data source
Organoleptic
medicinal expand Show data source
Storage Condition
-20°C Freezer expand Show data source
2-8°C expand Show data source
Storage Warning
Air Sensitive expand Show data source
IRRITANT expand Show data source
Irritant/Air Sensitive expand Show data source
RTECS
UL0380000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥97% expand Show data source
≥97.0% (HPLC) expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
synthesis grade expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Linear Formula
(HO)2C6H3CHO expand Show data source
Classification
Genuine Natural Compounds expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02102756 external link
Grey crystals
Sigma Aldrich - W510300 external link
Features and Benefits
Faint, medicinal, dry
Sigma Aldrich - 419370 external link
Packaging
25 g in glass bottle
Sigma Aldrich - D108405 external link
Packaging
25, 100 g in poly bottle
5 g in glass bottle
Sigma Aldrich - 37520 external link
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 37520.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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