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79606-45-4 molecular structure
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4-chloro-N,N-bis(propan-2-yl)benzamide

ChemBase ID: 90162
Molecular Formular: C13H18ClNO
Molecular Mass: 239.74112
Monoisotopic Mass: 239.10769188
SMILES and InChIs

SMILES:
N(C(=O)c1ccc(cc1)Cl)(C(C)C)C(C)C
Canonical SMILES:
CC(N(C(=O)c1ccc(cc1)Cl)C(C)C)C
InChI:
InChI=1S/C13H18ClNO/c1-9(2)15(10(3)4)13(16)11-5-7-12(14)8-6-11/h5-10H,1-4H3
InChIKey:
MGPPJDHMGGQMSG-UHFFFAOYSA-N

Cite this record

CBID:90162 http://www.chembase.cn/molecule-90162.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-N,N-bis(propan-2-yl)benzamide
IUPAC Traditional name
4-chloro-N,N-diisopropylbenzamide
Synonyms
4-Chloro-N,N-diisopropylbenzamide
4-Chloro-N,N-diisopropylbenzamide
CAS Number
79606-45-4
MDL Number
MFCD00032340
PubChem SID
162104758
PubChem CID
241026

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 241026 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4220488  LogD (pH = 7.4) 3.4220488 
Log P 3.4220488  Molar Refractivity 68.0694 cm3
Polarizability 26.073832 Å3 Polar Surface Area 20.31 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant 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
26-37-60 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-P501 expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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