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7466-72-0 molecular structure
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2,2-dihydroxy-1-(4-methylphenyl)ethan-1-one

ChemBase ID: 294492
Molecular Formular: C9H10O3
Molecular Mass: 166.1739
Monoisotopic Mass: 166.06299418
SMILES and InChIs

SMILES:
Cc1ccc(cc1)C(=O)C(O)O
Canonical SMILES:
OC(C(=O)c1ccc(cc1)C)O
InChI:
InChI=1S/C9H10O3/c1-6-2-4-7(5-3-6)8(10)9(11)12/h2-5,9,11-12H,1H3
InChIKey:
XYZCEPPNDUWKPE-UHFFFAOYSA-N

Cite this record

CBID:294492 http://www.chembase.cn/molecule-294492.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2-dihydroxy-1-(4-methylphenyl)ethan-1-one
IUPAC Traditional name
2,2-dihydroxy-1-(4-methylphenyl)ethanone
Synonyms
2-Oxo-2-(p-tolyl)acetaldehyde hydrate
CAS Number
7466-72-0
PubChem SID
180680023
PubChem CID
345269

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD99096 Please log in.
Data Source Data ID
PubChem 345269 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.569381  H Acceptors
H Donor LogD (pH = 5.5) 0.9383233 
LogD (pH = 7.4) 0.93803334  Log P 0.938327 
Molar Refractivity 44.4026 cm3 Polarizability 17.077415 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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