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519-05-1 molecular structure
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6-formyl-2,3-dimethoxybenzoic acid

ChemBase ID: 110445
Molecular Formular: C10H10O5
Molecular Mass: 210.1834
Monoisotopic Mass: 210.05282342
SMILES and InChIs

SMILES:
COc1ccc(C=O)c(C(=O)O)c1OC
Canonical SMILES:
COc1ccc(c(c1OC)C(=O)O)C=O
InChI:
InChI=1S/C10H10O5/c1-14-7-4-3-6(5-11)8(10(12)13)9(7)15-2/h3-5H,1-2H3,(H,12,13)
InChIKey:
HVXXOIGTXJOVON-UHFFFAOYSA-N

Cite this record

CBID:110445 http://www.chembase.cn/molecule-110445.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-formyl-2,3-dimethoxybenzoic acid
IUPAC Traditional name
6-formyl-2,3-dimethoxybenzoic acid
Synonyms
6-formyl-2,3-dimethoxybenzoic acid
5,6-DIMETHOXY-2-FORMYLBENZOIC ACID
5,6-Dimethoxyphthalaldehydic acid
6-Formyl-2,3-dimethoxybenzoic acid
2-Carboxy-3,4-dimethoxybenzaldehyde
2-羧基-3,4-二甲氧基苯甲醛
CAS Number
519-05-1
EC Number
208-261-4
MDL Number
MFCD00039572
Beilstein Number
2696087
Merck Index
146851
PubChem SID
162090504
PubChem CID
68210

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.557697  H Acceptors
H Donor LogD (pH = 5.5) -0.9081533 
LogD (pH = 7.4) -2.32935  Log P 1.0279886 
Molar Refractivity 52.8246 cm3 Polarizability 19.692942 Å3
Polar Surface Area 72.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
145-148°C expand Show data source
Storage Warning
Air Sensitive expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Description
2 Tautomers expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05215047 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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