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91062-48-5 molecular structure
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5-bromo-2-(morpholin-4-yl)aniline

ChemBase ID: 47897
Molecular Formular: C10H13BrN2O
Molecular Mass: 257.12702
Monoisotopic Mass: 256.02112505
SMILES and InChIs

SMILES:
c1(N2CCOCC2)c(cc(cc1)Br)N
Canonical SMILES:
Brc1ccc(c(c1)N)N1CCOCC1
InChI:
InChI=1S/C10H13BrN2O/c11-8-1-2-10(9(12)7-8)13-3-5-14-6-4-13/h1-2,7H,3-6,12H2
InChIKey:
JAINJKOIAULFCQ-UHFFFAOYSA-N

Cite this record

CBID:47897 http://www.chembase.cn/molecule-47897.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-2-(morpholin-4-yl)aniline
IUPAC Traditional name
5-bromo-2-(morpholin-4-yl)aniline
Synonyms
5-Bromo-2-(4-morpholinyl)aniline
5-bromo-2-morpholin-4-ylaniline
CAS Number
91062-48-5
MDL Number
MFCD06660760
PubChem SID
162052660
PubChem CID
4961871

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4961871 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.800141  LogD (pH = 7.4) 1.8025846 
Log P 1.8026159  Molar Refractivity 61.8843 cm3
Polarizability 22.752304 Å3 Polar Surface Area 38.49 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
153 - 155°C expand Show data source
Hydrophobicity(logP)
1.929 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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