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530-57-4 molecular structure
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4-hydroxy-3,5-dimethoxybenzoic acid

ChemBase ID: 92370
Molecular Formular: C9H10O5
Molecular Mass: 198.1727
Monoisotopic Mass: 198.05282342
SMILES and InChIs

SMILES:
O(c1c(c(cc(c1)C(=O)O)OC)O)C
Canonical SMILES:
COc1cc(cc(c1O)OC)C(=O)O
InChI:
InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)
InChIKey:
JMSVCTWVEWCHDZ-UHFFFAOYSA-N

Cite this record

CBID:92370 http://www.chembase.cn/molecule-92370.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-hydroxy-3,5-dimethoxybenzoic acid
IUPAC Traditional name
syringic acid
Synonyms
4-hydroxy-3,5-dimethoxybenzoic acid
4-Hydroxy-3,5-dimethoxy-benzoic acid
Syringic acid
Syringic acid
3,5-Dimethoxy-4-hydroxybenzoic acid 97%
3,5-DIMETHOXY-4-HYDROXYBENZOIC ACID
3,5-Dimethoxy-4-hydroxybenzoic acid
4-Hydroxy-3,5-dimethoxybenzoic acid
SYRINGIC ACID
Gallic acid 3,5-dimethyl ether
丁香酸
CAS Number
530-57-4
EC Number
208-486-8
MDL Number
MFCD00002552
Beilstein Number
2115262
PubChem SID
24899724
162079068
PubChem CID
10742
CHEMBL
1414
Wikipedia Title
Syringic_acid

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9319348  H Acceptors
H Donor LogD (pH = 5.5) -0.56304276 
LogD (pH = 7.4) -2.1877637  Log P 1.0119209 
Molar Refractivity 48.2215 cm3 Polarizability 18.41029 Å3
Polar Surface Area 75.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Powder expand Show data source
Melting Point
204-207°C expand Show data source
205-209 °C expand Show data source
205-209 °C(lit.) expand Show data source
206-208°C expand Show data source
206-209°C expand Show data source
208 - 209°C expand Show data source
Boiling Point
192-193°C/14mm expand Show data source
Hydrophobicity(logP)
0.905 expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
Storage Warning
Irritant expand Show data source
RTECS
DH2090000 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
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
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
≥95% expand Show data source
≥97.0% (T) expand Show data source
95% expand Show data source
98+% expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Linear Formula
HOC6H2(OCH3)2CO2H 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 - 02156736 external link
Crystalline
MP Biomedicals - 05213613 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - S6881 external link
包装
5, 10, 25, 100 g in poly bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Ligand for water-soluble aryl Pd(II) complexes: Organometallics, 11, 3512 (1992).
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PATENTS

PATENTS

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INTERNET

INTERNET

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