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1004646-47-2 molecular structure
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N-(4-tert-butylphenyl)-3-chlorobenzamide

ChemBase ID: 299941
Molecular Formular: C17H18ClNO
Molecular Mass: 287.78392
Monoisotopic Mass: 287.10769188
SMILES and InChIs

SMILES:
CC(C)(C)c1ccc(cc1)NC(=O)c1cccc(c1)Cl
Canonical SMILES:
Clc1cccc(c1)C(=O)Nc1ccc(cc1)C(C)(C)C
InChI:
InChI=1S/C17H18ClNO/c1-17(2,3)13-7-9-15(10-8-13)19-16(20)12-5-4-6-14(18)11-12/h4-11H,1-3H3,(H,19,20)
InChIKey:
RGXOTJNUXGBEQS-UHFFFAOYSA-N

Cite this record

CBID:299941 http://www.chembase.cn/molecule-299941.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(4-tert-butylphenyl)-3-chlorobenzamide
IUPAC Traditional name
N-(4-tert-butylphenyl)-3-chlorobenzamide
Synonyms
N-(4-tert-Butylphenyl)-3-chlorobenzamide
CAS Number
1004646-47-2
MDL Number
MFCD04521479
PubChem SID
180685472
PubChem CID
7914154

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Alfa Aesar
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Data Source Data ID
PubChem 7914154 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.715586  H Acceptors
H Donor LogD (pH = 5.5) 5.2142315 
LogD (pH = 7.4) 5.2142315  Log P 5.2142315 
Molar Refractivity 85.0622 cm3 Polarizability 32.087517 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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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