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56108-12-4 molecular structure
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4-tert-butylbenzamide

ChemBase ID: 42990
Molecular Formular: C11H15NO
Molecular Mass: 177.2429
Monoisotopic Mass: 177.11536411
SMILES and InChIs

SMILES:
C(=O)(c1ccc(C(C)(C)C)cc1)N
Canonical SMILES:
NC(=O)c1ccc(cc1)C(C)(C)C
InChI:
InChI=1S/C11H15NO/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H2,12,13)
InChIKey:
VIPMBJSGYWWHAO-UHFFFAOYSA-N

Cite this record

CBID:42990 http://www.chembase.cn/molecule-42990.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-tert-butylbenzamide
IUPAC Traditional name
4-tert-butylbenzamide
Synonyms
4-(tert-Butyl)benzamide
4-(tert-Butyl)benzenecarboxamide
4-tert-Butylbenzamide
4-叔丁基苯甲酰胺
CAS Number
56108-12-4
MDL Number
MFCD00017139
Beilstein Number
2086692
PubChem SID
162047753
PubChem CID
92014

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.717382  H Acceptors
H Donor LogD (pH = 5.5) 2.3689418 
LogD (pH = 7.4) 2.3689425  Log P 2.3689425 
Molar Refractivity 53.8023 cm3 Polarizability 20.448095 Å3
Polar Surface Area 43.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
171-175°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
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-P501A expand Show data source
Purity
>95% expand Show data source
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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