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7510-46-5 molecular structure
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2-{2-methoxy-4-[(1E)-prop-1-en-1-yl]phenoxy}acetic acid

ChemBase ID: 232166
Molecular Formular: C12H14O4
Molecular Mass: 222.23716
Monoisotopic Mass: 222.08920893
SMILES and InChIs

SMILES:
c1(c(OCC(=O)O)ccc(c1)/C=C/C)OC
Canonical SMILES:
C/C=C/c1ccc(c(c1)OC)OCC(=O)O
InChI:
InChI=1S/C12H14O4/c1-3-4-9-5-6-10(11(7-9)15-2)16-8-12(13)14/h3-7H,8H2,1-2H3,(H,13,14)/b4-3+
InChIKey:
UORQJKKOBXSGRG-ONEGZZNKSA-N

Cite this record

CBID:232166 http://www.chembase.cn/molecule-232166.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{2-methoxy-4-[(1E)-prop-1-en-1-yl]phenoxy}acetic acid
IUPAC Traditional name
2-methoxy-4-[(1E)-prop-1-en-1-yl]phenoxyacetic acid
Synonyms
(2-Methoxy-4-propenyl-phenoxy)-acetic acid
CAS Number
7510-46-5
MDL Number
MFCD04606909
PubChem SID
164288076
PubChem CID
734627

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-06342 external link Add to cart Please log in.
Data Source Data ID
PubChem 734627 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.434454  H Acceptors
H Donor LogD (pH = 5.5) 0.2046316 
LogD (pH = 7.4) -1.1347222  Log P 2.2592237 
Molar Refractivity 60.4288 cm3 Polarizability 23.086739 Å3
Polar Surface Area 55.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
117 - 119°C expand Show data source
Hydrophobicity(logP)
2.342 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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