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58506-24-4 molecular structure
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2-(2-methoxy-5-methylphenyl)acetic acid

ChemBase ID: 18357
Molecular Formular: C10H12O3
Molecular Mass: 180.20048
Monoisotopic Mass: 180.07864424
SMILES and InChIs

SMILES:
c1(CC(=O)O)c(ccc(c1)C)OC
Canonical SMILES:
COc1ccc(cc1CC(=O)O)C
InChI:
InChI=1S/C10H12O3/c1-7-3-4-9(13-2)8(5-7)6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)
InChIKey:
GHVGGBAEPWMNGB-UHFFFAOYSA-N

Cite this record

CBID:18357 http://www.chembase.cn/molecule-18357.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-methoxy-5-methylphenyl)acetic acid
IUPAC Traditional name
(2-methoxy-5-methylphenyl)acetic acid
Synonyms
(2-Methoxy-5-methyl-phenyl)-acetic acid
(2-methoxy-5-methylphenyl)acetic acid
2-Methoxy-5-Methylphenylacetic acid
CAS Number
58506-24-4
MDL Number
MFCD06653293
PubChem SID
160981664
PubChem CID
232537

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 232537 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.2617707  H Acceptors
H Donor LogD (pH = 5.5) 0.70633525 
LogD (pH = 7.4) -1.0237474  Log P 1.9667442 
Molar Refractivity 48.87 cm3 Polarizability 18.810932 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
131 - 133°C expand Show data source
Hydrophobicity(logP)
1.832 expand Show data source
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
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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