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2415-87-4 molecular structure
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N-(3-chlorophenyl)-3-oxobutanamide

ChemBase ID: 76615
Molecular Formular: C10H10ClNO2
Molecular Mass: 211.6449
Monoisotopic Mass: 211.04000625
SMILES and InChIs

SMILES:
N(c1cccc(c1)Cl)C(=O)CC(=O)C
Canonical SMILES:
O=C(Nc1cccc(c1)Cl)CC(=O)C
InChI:
InChI=1S/C10H10ClNO2/c1-7(13)5-10(14)12-9-4-2-3-8(11)6-9/h2-4,6H,5H2,1H3,(H,12,14)
InChIKey:
MTPKMGABYQNMMG-UHFFFAOYSA-N

Cite this record

CBID:76615 http://www.chembase.cn/molecule-76615.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(3-chlorophenyl)-3-oxobutanamide
IUPAC Traditional name
N-(3-chlorophenyl)-3-oxobutanamide
Synonyms
Acetoacetic acid 3-chloroanilide
N-(3-Chlorophenyl)-3-oxobutanamide
N-(3-Chloro-phenyl)-3-oxo-butyramide
CAS Number
2415-87-4
MDL Number
MFCD00018440
PubChem SID
162041519
PubChem CID
75487

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 75487 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.640276  H Acceptors
H Donor LogD (pH = 5.5) 2.0368516 
LogD (pH = 7.4) 2.0366054  Log P 2.0368547 
Molar Refractivity 55.621 cm3 Polarizability 20.864317 Å3
Polar Surface Area 46.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
105 - 107°C expand Show data source
Hydrophobicity(logP)
1.773 expand Show data source
Storage Warning
Irritant 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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