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4385-56-2 molecular structure
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2-(4-hydroxy-3,5-dimethoxyphenyl)acetic acid

ChemBase ID: 8400
Molecular Formular: C10H12O5
Molecular Mass: 212.19928
Monoisotopic Mass: 212.06847348
SMILES and InChIs

SMILES:
c1(cc(cc(c1O)OC)CC(=O)O)OC
Canonical SMILES:
COc1cc(CC(=O)O)cc(c1O)OC
InChI:
InChI=1S/C10H12O5/c1-14-7-3-6(5-9(11)12)4-8(15-2)10(7)13/h3-4,13H,5H2,1-2H3,(H,11,12)
InChIKey:
BQBQKSSTFGCRQL-UHFFFAOYSA-N

Cite this record

CBID:8400 http://www.chembase.cn/molecule-8400.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-hydroxy-3,5-dimethoxyphenyl)acetic acid
IUPAC Traditional name
(4-hydroxy-3,5-dimethoxyphenyl)acetic acid
Synonyms
3,5-DIMETHOXY-4-HYDROXY-PHENYLACETIC ACID
3,5-Dimethoxy-4-hydroxyphenylacetic acid
3,5-Dimethoxy-4-hydroxyphenylacetic acid
3,5-二甲氧基-4-羟基苯乙酸
CAS Number
4385-56-2
EC Number
224-494-4
MDL Number
MFCD00016834
PubChem SID
160971707
24882409
PubChem CID
78093

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5760326  H Acceptors
H Donor LogD (pH = 5.5) -0.9264453 
LogD (pH = 7.4) -2.364054  Log P 0.99208623 
Molar Refractivity 52.2729 cm3 Polarizability 20.254496 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)
Melting Point
127-129°C expand Show data source
127-131 °C(lit.) expand Show data source
127-131°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) 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
22-36 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-36/37 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
H302-H319 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C10H12O5 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05210980 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 631310 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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