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57946-55-1 molecular structure
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1-(3-aminophenyl)-2-bromoethan-1-one

ChemBase ID: 811057
Molecular Formular: C8H8BrNO
Molecular Mass: 214.05922
Monoisotopic Mass: 212.97892588
SMILES and InChIs

SMILES:
C(=O)(CBr)c1cc(ccc1)N
Canonical SMILES:
BrCC(=O)c1cccc(c1)N
InChI:
InChI=1S/C8H8BrNO/c9-5-8(11)6-2-1-3-7(10)4-6/h1-4H,5,10H2
InChIKey:
GCXPRJDKXBACNF-UHFFFAOYSA-N

Cite this record

CBID:811057 http://www.chembase.cn/molecule-811057.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-aminophenyl)-2-bromoethan-1-one
IUPAC Traditional name
1-(3-aminophenyl)-2-bromoethanone
Synonyms
1-(3-AMINO-PHENYL)-2-BROMO-ETHANONE
CAS Number
57946-55-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O30079 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O30079 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.547139  H Acceptors
H Donor LogD (pH = 5.5) 1.4230926 
LogD (pH = 7.4) 1.4247848  Log P 1.4248065 
Molar Refractivity 48.8979 cm3 Polarizability 17.947008 Å3
Polar Surface Area 43.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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