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22813-58-7 molecular structure
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4-chloro-N,N-dimethylbutanamide

ChemBase ID: 57525
Molecular Formular: C6H12ClNO
Molecular Mass: 149.61858
Monoisotopic Mass: 149.06074169
SMILES and InChIs

SMILES:
C(=O)(N(C)C)CCCCl
Canonical SMILES:
ClCCCC(=O)N(C)C
InChI:
InChI=1S/C6H12ClNO/c1-8(2)6(9)4-3-5-7/h3-5H2,1-2H3
InChIKey:
FYVXMHXMWHEEHI-UHFFFAOYSA-N

Cite this record

CBID:57525 http://www.chembase.cn/molecule-57525.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-N,N-dimethylbutanamide
IUPAC Traditional name
4-chloro-N,N-dimethylbutanamide
Synonyms
4-Chloro-N,N-dimethylbutanamide
CAS Number
22813-58-7
MDL Number
MFCD04973966
PubChem SID
162062288
PubChem CID
89852

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 89852 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.48008117  LogD (pH = 7.4) 0.48008156 
Log P 0.48008156  Molar Refractivity 38.4669 cm3
Polarizability 14.848101 Å3 Polar Surface Area 20.31 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.119 expand Show data source
Storage Warning
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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