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7398-52-9 molecular structure
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2-(4-acetylphenyl)acetic acid

ChemBase ID: 257299
Molecular Formular: C10H10O3
Molecular Mass: 178.1846
Monoisotopic Mass: 178.06299418
SMILES and InChIs

SMILES:
C(=O)(Cc1ccc(C(=O)C)cc1)O
Canonical SMILES:
OC(=O)Cc1ccc(cc1)C(=O)C
InChI:
InChI=1S/C10H10O3/c1-7(11)9-4-2-8(3-5-9)6-10(12)13/h2-5H,6H2,1H3,(H,12,13)
InChIKey:
DQGDHZGCMKDNRW-UHFFFAOYSA-N

Cite this record

CBID:257299 http://www.chembase.cn/molecule-257299.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-acetylphenyl)acetic acid
IUPAC Traditional name
(4-acetylphenyl)acetic acid
Synonyms
(4-acetylphenyl)acetic acid
CAS Number
7398-52-9
MDL Number
MFCD00021760
PubChem SID
164313209
PubChem CID
11469398

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-39184 external link Add to cart Please log in.
Data Source Data ID
PubChem 11469398 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9897327  H Acceptors
H Donor LogD (pH = 5.5) -0.35070005 
LogD (pH = 7.4) -1.9962878  Log P 1.1686416 
Molar Refractivity 47.7684 cm3 Polarizability 18.267607 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
109 - 111°C expand Show data source
Hydrophobicity(logP)
0.853 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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