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40914-13-4 molecular structure
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2-chloro-N-(furan-2-ylmethyl)acetamide

ChemBase ID: 11384
Molecular Formular: C7H8ClNO2
Molecular Mass: 173.59692
Monoisotopic Mass: 173.02435618
SMILES and InChIs

SMILES:
c1(occc1)CNC(=O)CCl
Canonical SMILES:
ClCC(=O)NCc1ccco1
InChI:
InChI=1S/C7H8ClNO2/c8-4-7(10)9-5-6-2-1-3-11-6/h1-3H,4-5H2,(H,9,10)
InChIKey:
DRDCOQBVIBGWCZ-UHFFFAOYSA-N

Cite this record

CBID:11384 http://www.chembase.cn/molecule-11384.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-N-(furan-2-ylmethyl)acetamide
IUPAC Traditional name
2-chloro-N-(furan-2-ylmethyl)acetamide
Synonyms
2-Chloro-N-(2-furylmethyl)acetamide
N-(Chloroacetyl)furfurylamine
2-{[(Chloroacetyl)amino]methyl}furan
2-Chloro-N-[(fur-2-yl)methyl]acetamide
2-chloro-N-(furan-2-ylmethyl)acetamide
CAS Number
40914-13-4
MDL Number
MFCD00297044
PubChem SID
160974691
PubChem CID
720922

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.3671  H Acceptors
H Donor LogD (pH = 5.5) 0.51544607 
LogD (pH = 7.4) 0.5150365  Log P 0.5154513 
Molar Refractivity 41.1193 cm3 Polarizability 15.847009 Å3
Polar Surface Area 42.24 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
39 - 42 °C expand Show data source
39-42°C expand Show data source
80 - 82°C expand Show data source
Partition Coefficient
0.124 expand Show data source
Hydrophobicity(logP)
0.739 expand Show data source
Storage Warning
Harmful/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
95% expand Show data source
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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