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303991-47-1 molecular structure
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2-bromo-N-(2-methylphenyl)benzamide

ChemBase ID: 75616
Molecular Formular: C14H12BrNO
Molecular Mass: 290.15518
Monoisotopic Mass: 289.01022601
SMILES and InChIs

SMILES:
N(c1c(cccc1)C)C(=O)c1c(cccc1)Br
Canonical SMILES:
Cc1ccccc1NC(=O)c1ccccc1Br
InChI:
InChI=1S/C14H12BrNO/c1-10-6-2-5-9-13(10)16-14(17)11-7-3-4-8-12(11)15/h2-9H,1H3,(H,16,17)
InChIKey:
OFBSLVLRQPIIMG-UHFFFAOYSA-N

Cite this record

CBID:75616 http://www.chembase.cn/molecule-75616.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-N-(2-methylphenyl)benzamide
IUPAC Traditional name
2-bromo-N-(2-methylphenyl)benzamide
Synonyms
2-Bromo-N-o-tolylbenzamide
2-Bromo-N-(2-methylphenyl)benzamide
CAS Number
303991-47-1
MDL Number
MFCD00783656
PubChem SID
162040534
PubChem CID
710592

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR11600 external link Add to cart Please log in.
Data Source Data ID
PubChem 710592 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.869904  H Acceptors
H Donor LogD (pH = 5.5) 4.3473043 
LogD (pH = 7.4) 4.3472905  Log P 4.347305 
Molar Refractivity 74.2555 cm3 Polarizability 27.412922 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

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