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16267-10-0 molecular structure
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N-[4-(2-oxoacetyl)phenyl]acetamide hydrate

ChemBase ID: 66239
Molecular Formular: C10H11NO4
Molecular Mass: 209.19864
Monoisotopic Mass: 209.06880784
SMILES and InChIs

SMILES:
C(=O)(C=O)c1ccc(cc1)NC(=O)C.O
Canonical SMILES:
O=CC(=O)c1ccc(cc1)NC(=O)C.O
InChI:
InChI=1S/C10H9NO3.H2O/c1-7(13)11-9-4-2-8(3-5-9)10(14)6-12;/h2-6H,1H3,(H,11,13);1H2
InChIKey:
FJPHKIMTAQCIJB-UHFFFAOYSA-N

Cite this record

CBID:66239 http://www.chembase.cn/molecule-66239.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[4-(2-oxoacetyl)phenyl]acetamide hydrate
IUPAC Traditional name
N-[4-(2-oxoacetyl)phenyl]acetamide hydrate
Synonyms
4-Acetamidophenylglyoxal hydrate
4-Acetamidophenylglyoxal hydrate 95%
CAS Number
16267-10-0
MDL Number
MFCD08272326
PubChem SID
162031978
PubChem CID
44118539

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.579439  H Acceptors
H Donor LogD (pH = 5.5) 0.8582744 
LogD (pH = 7.4) 0.8582741  Log P 0.8582744 
Molar Refractivity 52.1801 cm3 Polarizability 19.04082 Å3
Polar Surface Area 63.24 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
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
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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