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2564-04-7 molecular structure
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2-chloro-N-(3,4-dimethylphenyl)acetamide

ChemBase ID: 26947
Molecular Formular: C10H12ClNO
Molecular Mass: 197.66138
Monoisotopic Mass: 197.06074169
SMILES and InChIs

SMILES:
C(=O)(Nc1cc(c(cc1)C)C)CCl
Canonical SMILES:
ClCC(=O)Nc1ccc(c(c1)C)C
InChI:
InChI=1S/C10H12ClNO/c1-7-3-4-9(5-8(7)2)12-10(13)6-11/h3-5H,6H2,1-2H3,(H,12,13)
InChIKey:
XFHKJXKFJYKUQX-UHFFFAOYSA-N

Cite this record

CBID:26947 http://www.chembase.cn/molecule-26947.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-N-(3,4-dimethylphenyl)acetamide
IUPAC Traditional name
2-chloro-N-(3,4-dimethylphenyl)acetamide
Synonyms
2-Chloro-N-(3,4-dimethylphenyl)acetamide
CAS Number
2564-04-7
MDL Number
MFCD00018902
PubChem SID
160990254
PubChem CID
226887

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 226887 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Donor LogD (pH = 5.5) 2.7751427 
LogD (pH = 7.4) 2.7751427  Log P 2.7751427 
Molar Refractivity 55.7566 cm3 Polarizability 20.561237 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 13.797849 
H Acceptors

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.722 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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