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81636-17-1 molecular structure
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4-bromo-N-(3-methylphenyl)benzamide

ChemBase ID: 299603
Molecular Formular: C14H12BrNO
Molecular Mass: 290.15518
Monoisotopic Mass: 289.01022601
SMILES and InChIs

SMILES:
Cc1cccc(c1)NC(=O)c1ccc(cc1)Br
Canonical SMILES:
Brc1ccc(cc1)C(=O)Nc1cccc(c1)C
InChI:
InChI=1S/C14H12BrNO/c1-10-3-2-4-13(9-10)16-14(17)11-5-7-12(15)8-6-11/h2-9H,1H3,(H,16,17)
InChIKey:
MRYWJNCVXBZMKZ-UHFFFAOYSA-N

Cite this record

CBID:299603 http://www.chembase.cn/molecule-299603.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-N-(3-methylphenyl)benzamide
IUPAC Traditional name
4-bromo-N-(3-methylphenyl)benzamide
Synonyms
4-Bromo-N-(m-tolyl)benzamide
4-Bromo-N-(3-methylphenyl)benzamide
CAS Number
81636-17-1
PubChem SID
180685134
PubChem CID
532151

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 532151 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.066352  H Acceptors
H Donor LogD (pH = 5.5) 4.347305 
LogD (pH = 7.4) 4.3473043  Log P 4.347305 
Molar Refractivity 74.2555 cm3 Polarizability 27.409351 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501 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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