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25173-35-7 molecular structure
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3-(2-methylphenoxy)propanoic acid

ChemBase ID: 18736
Molecular Formular: C10H12O3
Molecular Mass: 180.20048
Monoisotopic Mass: 180.07864424
SMILES and InChIs

SMILES:
C(=O)(CCOc1c(C)cccc1)O
Canonical SMILES:
OC(=O)CCOc1ccccc1C
InChI:
InChI=1S/C10H12O3/c1-8-4-2-3-5-9(8)13-7-6-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)
InChIKey:
WDBZEBXYXWWDPJ-UHFFFAOYSA-N

Cite this record

CBID:18736 http://www.chembase.cn/molecule-18736.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2-methylphenoxy)propanoic acid
IUPAC Traditional name
3-(2-methylphenoxy)propanoic acid
Synonyms
3-o-Tolyloxy-propionic acid
3-(2-Methylphenoxy)propanoic acid
CAS Number
25173-35-7
MDL Number
MFCD00642410
PubChem SID
160982043
PubChem CID
752311

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.376428  H Acceptors
H Donor LogD (pH = 5.5) 0.8906187 
LogD (pH = 7.4) -0.862069  Log P 2.043992 
Molar Refractivity 48.3464 cm3 Polarizability 18.81604 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
92 - 94°C expand Show data source
Partition Coefficient
1.751 expand Show data source
Hydrophobicity(logP)
2.109 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
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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