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41789-28-0 molecular structure
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3-chloro-N-methylpropanamide

ChemBase ID: 60203
Molecular Formular: C4H8ClNO
Molecular Mass: 121.56542
Monoisotopic Mass: 121.02944156
SMILES and InChIs

SMILES:
C(=O)(CCCl)NC
Canonical SMILES:
CNC(=O)CCCl
InChI:
InChI=1S/C4H8ClNO/c1-6-4(7)2-3-5/h2-3H2,1H3,(H,6,7)
InChIKey:
UZWXYEHTFDWCIS-UHFFFAOYSA-N

Cite this record

CBID:60203 http://www.chembase.cn/molecule-60203.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-N-methylpropanamide
IUPAC Traditional name
3-chloro-N-methylpropanamide
Synonyms
3-Chloro-N-methylpropanamide
CAS Number
41789-28-0
MDL Number
MFCD02973598
PubChem SID
162025944
PubChem CID
249378

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 249378 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.073537  H Acceptors
H Donor LogD (pH = 5.5) -0.032255728 
LogD (pH = 7.4) -0.0322558  Log P -0.032255717 
Molar Refractivity 28.8152 cm3 Polarizability 11.203523 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
63 - 65°C expand Show data source
Hydrophobicity(logP)
-0.486 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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