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808760-02-3 molecular structure
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1-(2-amino-3-bromophenyl)ethan-1-one

ChemBase ID: 797871
Molecular Formular: C8H8BrNO
Molecular Mass: 214.05922
Monoisotopic Mass: 212.97892588
SMILES and InChIs

SMILES:
C(=O)(C)c1c(c(ccc1)Br)N
Canonical SMILES:
CC(=O)c1cccc(c1N)Br
InChI:
InChI=1S/C8H8BrNO/c1-5(11)6-3-2-4-7(9)8(6)10/h2-4H,10H2,1H3
InChIKey:
DCHRSZPALFRBOX-UHFFFAOYSA-N

Cite this record

CBID:797871 http://www.chembase.cn/molecule-797871.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-amino-3-bromophenyl)ethan-1-one
IUPAC Traditional name
1-(2-amino-3-bromophenyl)ethanone
Synonyms
1-(2-Amino-3-bromo-phenyl)-ethanone
CAS Number
808760-02-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O9919 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O9919 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.14164  H Acceptors
H Donor LogD (pH = 5.5) 2.120683 
LogD (pH = 7.4) 2.1207194  Log P 2.12072 
Molar Refractivity 48.784 cm3 Polarizability 18.039623 Å3
Polar Surface Area 43.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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