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59507-55-0 molecular structure
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3-bromo-N-cyclohexylbenzamide

ChemBase ID: 90167
Molecular Formular: C13H16BrNO
Molecular Mass: 282.17624
Monoisotopic Mass: 281.04152614
SMILES and InChIs

SMILES:
N(C1CCCCC1)C(=O)c1cc(ccc1)Br
Canonical SMILES:
Brc1cccc(c1)C(=O)NC1CCCCC1
InChI:
InChI=1S/C13H16BrNO/c14-11-6-4-5-10(9-11)13(16)15-12-7-2-1-3-8-12/h4-6,9,12H,1-3,7-8H2,(H,15,16)
InChIKey:
VRUMXGVWUFXLAH-UHFFFAOYSA-N

Cite this record

CBID:90167 http://www.chembase.cn/molecule-90167.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-N-cyclohexylbenzamide
IUPAC Traditional name
3-bromo-N-cyclohexylbenzamide
Synonyms
3-Bromo-N-cyclohexylbenzamide
CAS Number
59507-55-0
PubChem SID
162077007
PubChem CID
2306322

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR59407 external link Add to cart Please log in.
Data Source Data ID
PubChem 2306322 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.759262  H Acceptors
H Donor LogD (pH = 5.5) 3.6155844 
LogD (pH = 7.4) 3.6155853  Log P 3.6155853 
Molar Refractivity 68.6701 cm3 Polarizability 26.234121 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
166-168°C°C expand Show data source
Storage Warning
Irritant/Keep Cold expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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