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199926-34-6 molecular structure
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bis(3,5-dihydroxy-4-methylbenzoic acid) hydrate

ChemBase ID: 145046
Molecular Formular: C16H18O9
Molecular Mass: 354.30872
Monoisotopic Mass: 354.09508216
SMILES and InChIs

SMILES:
Cc1c(cc(cc1O)C(=O)O)O.Cc1c(cc(cc1O)C(=O)O)O.O
Canonical SMILES:
OC(=O)c1cc(O)c(c(c1)O)C.OC(=O)c1cc(O)c(c(c1)O)C.O
InChI:
InChI=1S/2C8H8O4.H2O/c2*1-4-6(9)2-5(8(11)12)3-7(4)10;/h2*2-3,9-10H,1H3,(H,11,12);1H2
InChIKey:
IXNJGQHDWCJSSW-UHFFFAOYSA-N

Cite this record

CBID:145046 http://www.chembase.cn/molecule-145046.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis(3,5-dihydroxy-4-methylbenzoic acid) hydrate
IUPAC Traditional name
bis(3,5-dihydroxy-4-methylbenzoic acid) hydrate
Synonyms
3,5-Dihydroxy-4-methylbenzoic acid hemihydrate
3,5-二羟基-4-甲基苯甲酸 半水合物
CAS Number
199926-34-6
PubChem SID
24859132
162239256
PubChem CID
69024896

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
318485 external link Add to cart Please log in.
Data Source Data ID
PubChem 69024896 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8577254  H Acceptors
H Donor LogD (pH = 5.5) -0.109373644 
LogD (pH = 7.4) -1.7000514  Log P 1.5371195 
Molar Refractivity 42.3172 cm3 Polarizability 15.713436 Å3
Polar Surface Area 77.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
268-270 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
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
26-37/39 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
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Linear Formula
CH3C6H2(OH)2CO2H · 1/2H2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 318485 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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