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28026-96-2 molecular structure
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3,5-dihydroxy-4-methylbenzoic acid

ChemBase ID: 295538
Molecular Formular: C8H8O4
Molecular Mass: 168.14672
Monoisotopic Mass: 168.04225874
SMILES and InChIs

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

Cite this record

CBID:295538 http://www.chembase.cn/molecule-295538.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-dihydroxy-4-methylbenzoic acid
IUPAC Traditional name
3,5-dihydroxy-4-methylbenzoic acid
Synonyms
3,5-Dihydroxy-p-toluic acid
3,5-Dihydroxy-4-methylbenzoic acid
3,5-二羟基-4-甲基苯甲酸
CAS Number
28026-96-2
MDL Number
MFCD00002514
PubChem SID
180681069
PubChem CID
2748045

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
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Data Source Data ID
PubChem 2748045 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

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) 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
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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