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25045-36-7 molecular structure
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2-methoxy-5-methylbenzoic acid

ChemBase ID: 10736
Molecular Formular: C9H10O3
Molecular Mass: 166.1739
Monoisotopic Mass: 166.06299418
SMILES and InChIs

SMILES:
c1(ccc(c(c1)C(=O)O)OC)C
Canonical SMILES:
COc1ccc(cc1C(=O)O)C
InChI:
InChI=1S/C9H10O3/c1-6-3-4-8(12-2)7(5-6)9(10)11/h3-5H,1-2H3,(H,10,11)
InChIKey:
QEFQGRZFYWPDSU-UHFFFAOYSA-N

Cite this record

CBID:10736 http://www.chembase.cn/molecule-10736.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methoxy-5-methylbenzoic acid
IUPAC Traditional name
2-methoxy-5-methylbenzoic acid
Synonyms
2-Methoxy-5-methylbenzoic acid
2-Methoxy-5-methylbenzoic acid
2-甲氧基-5-甲基苯甲酸
CAS Number
25045-36-7
MDL Number
MFCD00045849
PubChem SID
24882668
160974043
PubChem CID
520167

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7243083  H Acceptors
H Donor LogD (pH = 5.5) 0.21125728 
LogD (pH = 7.4) -1.3089373  Log P 1.9865788 
Molar Refractivity 44.8186 cm3 Polarizability 16.953636 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
68-72 °C(lit.) expand Show data source
69°C expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
22 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3C6H3(OCH3)CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 642894 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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