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MFCD00543484 molecular structure
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N-(2-amino-4-bromophenyl)acetamide

ChemBase ID: 71593
Molecular Formular: C8H9BrN2O
Molecular Mass: 229.07386
Monoisotopic Mass: 227.98982492
SMILES and InChIs

SMILES:
N(c1c(cc(cc1)Br)N)C(=O)C
Canonical SMILES:
CC(=O)Nc1ccc(cc1N)Br
InChI:
InChI=1S/C8H9BrN2O/c1-5(12)11-8-3-2-6(9)4-7(8)10/h2-4H,10H2,1H3,(H,11,12)
InChIKey:
XXFWFNJJXCYQNG-UHFFFAOYSA-N

Cite this record

CBID:71593 http://www.chembase.cn/molecule-71593.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2-amino-4-bromophenyl)acetamide
IUPAC Traditional name
N-(2-amino-4-bromophenyl)acetamide
Synonyms
N-(2-Amino-4-bromophenyl)acetamide
MDL Number
MFCD00543484
PubChem SID
162037086
PubChem CID
13695058

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13695058 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polar Surface Area 55.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 14.088171 
H Acceptors H Donor
LogD (pH = 5.5) 1.1502005  LogD (pH = 7.4) 1.1507754 
Log P 1.1507828  Molar Refractivity 53.2442 cm3
Polarizability 19.213037 Å3

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
155 - 157°C expand Show data source
Hydrophobicity(logP)
1.154 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
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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