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90793-96-7 molecular structure
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2-chloro-N-[1-(3,4-dichlorophenyl)ethyl]acetamide

ChemBase ID: 235827
Molecular Formular: C10H10Cl3NO
Molecular Mass: 266.5515
Monoisotopic Mass: 264.98279699
SMILES and InChIs

SMILES:
N(C(=O)CCl)C(c1cc(c(cc1)Cl)Cl)C
Canonical SMILES:
ClCC(=O)NC(c1ccc(c(c1)Cl)Cl)C
InChI:
InChI=1S/C10H10Cl3NO/c1-6(14-10(15)5-11)7-2-3-8(12)9(13)4-7/h2-4,6H,5H2,1H3,(H,14,15)
InChIKey:
IGSLPFRVZBFLCQ-UHFFFAOYSA-N

Cite this record

CBID:235827 http://www.chembase.cn/molecule-235827.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-N-[1-(3,4-dichlorophenyl)ethyl]acetamide
IUPAC Traditional name
2-chloro-N-[1-(3,4-dichlorophenyl)ethyl]acetamide
Synonyms
2-chloro-N-[1-(3,4-dichlorophenyl)ethyl]acetamide
CAS Number
90793-96-7
MDL Number
MFCD06357837
PubChem SID
164291737
PubChem CID
3686662

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-10217 external link Add to cart Please log in.
Data Source Data ID
PubChem 3686662 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.312723  H Acceptors
H Donor LogD (pH = 5.5) 3.079863 
LogD (pH = 7.4) 3.0793989  Log P 3.079869 
Molar Refractivity 62.7568 cm3 Polarizability 24.588467 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
3.178 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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