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537-09-7 molecular structure
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2-hydroxy-4-methoxy-6-methylbenzoic acid

ChemBase ID: 108999
Molecular Formular: C9H10O4
Molecular Mass: 182.1733
Monoisotopic Mass: 182.0579088
SMILES and InChIs

SMILES:
COc1cc(C)c(C(=O)O)c(O)c1
Canonical SMILES:
COc1cc(C)c(c(c1)O)C(=O)O
InChI:
InChI=1S/C9H10O4/c1-5-3-6(13-2)4-7(10)8(5)9(11)12/h3-4,10H,1-2H3,(H,11,12)
InChIKey:
QUCZMUVAQHIOID-UHFFFAOYSA-N

Cite this record

CBID:108999 http://www.chembase.cn/molecule-108999.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-hydroxy-4-methoxy-6-methylbenzoic acid
IUPAC Traditional name
2-hydroxy-4-methoxy-6-methylbenzoic acid
Synonyms
EVERNIC ACID
CAS Number
537-09-7
PubChem SID
162094964
PubChem CID
586575

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05209482 external link Add to cart Please log in.
Data Source Data ID
PubChem 586575 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.9789488  H Acceptors
H Donor LogD (pH = 5.5) -0.14870974 
LogD (pH = 7.4) -1.1440247  Log P 2.3330135 
Molar Refractivity 46.7995 cm3 Polarizability 17.604675 Å3
Polar Surface Area 66.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05209482 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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