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13255-50-0 molecular structure
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4-formyl-N-(propan-2-yl)benzamide

ChemBase ID: 69675
Molecular Formular: C11H13NO2
Molecular Mass: 191.22642
Monoisotopic Mass: 191.09462866
SMILES and InChIs

SMILES:
C(=O)(c1ccc(cc1)C=O)NC(C)C
Canonical SMILES:
O=Cc1ccc(cc1)C(=O)NC(C)C
InChI:
InChI=1S/C11H13NO2/c1-8(2)12-11(14)10-5-3-9(7-13)4-6-10/h3-8H,1-2H3,(H,12,14)
InChIKey:
OMFHZDXZIJJKFP-UHFFFAOYSA-N

Cite this record

CBID:69675 http://www.chembase.cn/molecule-69675.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-formyl-N-(propan-2-yl)benzamide
IUPAC Traditional name
4-formyl-N-isopropylbenzamide
Synonyms
4-Formyl-N-isopropylbenzamide
CAS Number
13255-50-0
MDL Number
MFCD03840703
PubChem SID
162035401
PubChem CID
83270

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 83270 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.534629  H Acceptors
H Donor LogD (pH = 5.5) 1.5334474 
LogD (pH = 7.4) 1.5334475  Log P 1.5334475 
Molar Refractivity 55.7845 cm3 Polarizability 20.578121 Å3
Polar Surface Area 46.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
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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