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50690-08-9 molecular structure
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2-chloro-1-(3,4-dimethylphenyl)ethan-1-one

ChemBase ID: 36997
Molecular Formular: C10H11ClO
Molecular Mass: 182.64674
Monoisotopic Mass: 182.04984265
SMILES and InChIs

SMILES:
c1(c(ccc(c1)C(=O)CCl)C)C
Canonical SMILES:
ClCC(=O)c1ccc(c(c1)C)C
InChI:
InChI=1S/C10H11ClO/c1-7-3-4-9(5-8(7)2)10(12)6-11/h3-5H,6H2,1-2H3
InChIKey:
DFSBSZYRJJTTDU-UHFFFAOYSA-N

Cite this record

CBID:36997 http://www.chembase.cn/molecule-36997.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-1-(3,4-dimethylphenyl)ethan-1-one
IUPAC Traditional name
2-chloro-1-(3,4-dimethylphenyl)ethanone
Synonyms
2-Chloro-1-(3,4-dimethylphenyl)ethanone
2-Chloro-1-(3,4-dimethyl-phenyl)-ethanone
CAS Number
50690-08-9
MDL Number
MFCD03966857
PubChem SID
161000304
PubChem CID
2392250

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2392250 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.535391  H Acceptors
H Donor LogD (pH = 5.5) 3.09508 
LogD (pH = 7.4) 3.09508  Log P 3.09508 
Molar Refractivity 51.2964 cm3 Polarizability 19.407373 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
51 - 53°C expand Show data source
Hydrophobicity(logP)
2.642 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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