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7462-73-9 molecular structure
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2-chlorobutanamide

ChemBase ID: 295740
Molecular Formular: C4H8ClNO
Molecular Mass: 121.56542
Monoisotopic Mass: 121.02944156
SMILES and InChIs

SMILES:
CCC(C(=O)N)Cl
Canonical SMILES:
CCC(C(=O)N)Cl
InChI:
InChI=1S/C4H8ClNO/c1-2-3(5)4(6)7/h3H,2H2,1H3,(H2,6,7)
InChIKey:
VJIOSCMTZVXQQU-UHFFFAOYSA-N

Cite this record

CBID:295740 http://www.chembase.cn/molecule-295740.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chlorobutanamide
IUPAC Traditional name
2-chlorobutanamide
Synonyms
2-Chlorobutyramide
2-CHLOROBUTYRAMIDE
2-氯丁酰胺
CAS Number
7462-73-9
42252-34-6
MDL Number
MFCD00041477
Beilstein Number
1745706
PubChem SID
180681271
PubChem CID
344969

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 344969 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.480508  H Acceptors
H Donor LogD (pH = 5.5) 0.5983421 
LogD (pH = 7.4) 0.5983424  Log P 0.5983421 
Molar Refractivity 28.237 cm3 Polarizability 11.20696 Å3
Polar Surface Area 43.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
74-76°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% 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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