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509073-67-0 molecular structure
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3-(bromomethyl)benzamide

ChemBase ID: 292056
Molecular Formular: C8H8BrNO
Molecular Mass: 214.05922
Monoisotopic Mass: 212.97892588
SMILES and InChIs

SMILES:
NC(=O)c1cc(CBr)ccc1
Canonical SMILES:
BrCc1cccc(c1)C(=O)N
InChI:
InChI=1S/C8H8BrNO/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,5H2,(H2,10,11)
InChIKey:
ORRDZVRYRNYLMB-UHFFFAOYSA-N

Cite this record

CBID:292056 http://www.chembase.cn/molecule-292056.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(bromomethyl)benzamide
IUPAC Traditional name
3-(bromomethyl)benzamide
Synonyms
3-(Bromomethyl)benzamide
CAS Number
509073-67-0
PubChem SID
180677587
PubChem CID
584070

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD239336 Please log in.
Data Source Data ID
PubChem 584070 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.456391  H Acceptors
H Donor LogD (pH = 5.5) 1.5966228 
LogD (pH = 7.4) 1.5966235  Log P 1.5966234 
Molar Refractivity 47.9868 cm3 Polarizability 17.759523 Å3
Polar Surface Area 43.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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