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MFCD09863839 molecular structure
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2-(methoxymethyl)benzoic acid

ChemBase ID: 50290
Molecular Formular: C9H10O3
Molecular Mass: 166.1739
Monoisotopic Mass: 166.06299418
SMILES and InChIs

SMILES:
C(=O)(c1c(COC)cccc1)O
Canonical SMILES:
COCc1ccccc1C(=O)O
InChI:
InChI=1S/C9H10O3/c1-12-6-7-4-2-3-5-8(7)9(10)11/h2-5H,6H2,1H3,(H,10,11)
InChIKey:
SZBJAHPVWKIPIU-UHFFFAOYSA-N

Cite this record

CBID:50290 http://www.chembase.cn/molecule-50290.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(methoxymethyl)benzoic acid
IUPAC Traditional name
2-(methoxymethyl)benzoic acid
Synonyms
2-(Methoxymethyl)benzoic acid
MDL Number
MFCD09863839
PubChem SID
162055053
PubChem CID
12245627

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12245627 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.715561  H Acceptors
H Donor LogD (pH = 5.5) -0.27716735 
LogD (pH = 7.4) -1.7925316  Log P 1.5066055 
Molar Refractivity 44.8813 cm3 Polarizability 17.036524 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
94 - 96°C expand Show data source
Hydrophobicity(logP)
1.363 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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