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107377-07-1 molecular structure
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4-butylbenzamide

ChemBase ID: 87027
Molecular Formular: C11H15NO
Molecular Mass: 177.2429
Monoisotopic Mass: 177.11536411
SMILES and InChIs

SMILES:
O=C(c1ccc(cc1)CCCC)N
Canonical SMILES:
CCCCc1ccc(cc1)C(=O)N
InChI:
InChI=1S/C11H15NO/c1-2-3-4-9-5-7-10(8-6-9)11(12)13/h5-8H,2-4H2,1H3,(H2,12,13)
InChIKey:
KFINRIKJBULSTD-UHFFFAOYSA-N

Cite this record

CBID:87027 http://www.chembase.cn/molecule-87027.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-butylbenzamide
IUPAC Traditional name
4-butylbenzamide
丁苯柳胺
Synonyms
4-butylbenzamide
4-n-Butylbenzamide
4-正丁基苯甲酰胺
CAS Number
107377-07-1
MDL Number
MFCD00221466
PubChem SID
162074143
PubChem CID
2801458

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2801458 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.76313  H Acceptors
H Donor LogD (pH = 5.5) 2.6710129 
LogD (pH = 7.4) 2.6710136  Log P 2.6710136 
Molar Refractivity 53.9806 cm3 Polarizability 20.449566 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
127-129°C expand Show data source
TSCA Listed
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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