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42498-40-8 molecular structure
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N-tert-butyl-4-chlorobenzamide

ChemBase ID: 293239
Molecular Formular: C11H14ClNO
Molecular Mass: 211.68796
Monoisotopic Mass: 211.07639175
SMILES and InChIs

SMILES:
O=C(NC(C)(C)C)c1ccc(Cl)cc1
Canonical SMILES:
O=C(c1ccc(cc1)Cl)NC(C)(C)C
InChI:
InChI=1S/C11H14ClNO/c1-11(2,3)13-10(14)8-4-6-9(12)7-5-8/h4-7H,1-3H3,(H,13,14)
InChIKey:
XOEWMCMXPCWIDY-UHFFFAOYSA-N

Cite this record

CBID:293239 http://www.chembase.cn/molecule-293239.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-tert-butyl-4-chlorobenzamide
IUPAC Traditional name
N-tert-butyl-4-chlorobenzamide
Synonyms
N-(tert-Butyl)-4-chlorobenzamide
CAS Number
42498-40-8
MDL Number
MFCD00461169
PubChem SID
180678770
PubChem CID
587347

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD251671 Please log in.
Data Source Data ID
PubChem 587347 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.957128  H Acceptors
H Donor LogD (pH = 5.5) 2.7055664 
LogD (pH = 7.4) 2.7055664  Log P 2.7055664 
Molar Refractivity 58.6435 cm3 Polarizability 22.395437 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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