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62089-34-3 molecular structure
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3-methoxy-5-methylbenzoic acid

ChemBase ID: 69289
Molecular Formular: C9H10O3
Molecular Mass: 166.1739
Monoisotopic Mass: 166.06299418
SMILES and InChIs

SMILES:
C(=O)(c1cc(cc(c1)C)OC)O
Canonical SMILES:
COc1cc(C)cc(c1)C(=O)O
InChI:
InChI=1S/C9H10O3/c1-6-3-7(9(10)11)5-8(4-6)12-2/h3-5H,1-2H3,(H,10,11)
InChIKey:
ALUKWQVSCATDLJ-UHFFFAOYSA-N

Cite this record

CBID:69289 http://www.chembase.cn/molecule-69289.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methoxy-5-methylbenzoic acid
IUPAC Traditional name
3-methoxy-5-methylbenzoic acid
Synonyms
3-Methoxy-5-methylbenzoic acid
CAS Number
62089-34-3
MDL Number
MFCD12405314
PubChem SID
162035016
PubChem CID
300711

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 300711 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8415508  H Acceptors
H Donor LogD (pH = 5.5) 0.32450324 
LogD (pH = 7.4) -1.2562279  Log P 1.9865788 
Molar Refractivity 44.8186 cm3 Polarizability 16.95214 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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