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82225-32-9 molecular structure
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4-bromo-N-(prop-2-yn-1-yl)benzamide

ChemBase ID: 75781
Molecular Formular: C10H8BrNO
Molecular Mass: 238.08062
Monoisotopic Mass: 236.97892588
SMILES and InChIs

SMILES:
O=C(c1ccc(cc1)Br)NCC#C
Canonical SMILES:
C#CCNC(=O)c1ccc(cc1)Br
InChI:
InChI=1S/C10H8BrNO/c1-2-7-12-10(13)8-3-5-9(11)6-4-8/h1,3-6H,7H2,(H,12,13)
InChIKey:
PIBNSCVOQQZLNJ-UHFFFAOYSA-N

Cite this record

CBID:75781 http://www.chembase.cn/molecule-75781.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-N-(prop-2-yn-1-yl)benzamide
IUPAC Traditional name
4-bromo-N-(prop-2-yn-1-yl)benzamide
Synonyms
Propargyl 4-bromobenzamide
4-Bromo-N-(prop-2-yn-1-yl)benzamide
CAS Number
82225-32-9
MDL Number
MFCD09800901
PubChem SID
162040699
PubChem CID
187324

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR11936 external link Add to cart Please log in.
Data Source Data ID
PubChem 187324 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.632084  H Acceptors
H Donor LogD (pH = 5.5) 2.0443978 
LogD (pH = 7.4) 2.0443978  Log P 2.0443978 
Molar Refractivity 55.2361 cm3 Polarizability 20.40628 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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