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165736-51-6 molecular structure
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(5-bromo-1-benzofuran-2-yl)methanamine

ChemBase ID: 77275
Molecular Formular: C9H8BrNO
Molecular Mass: 226.06992
Monoisotopic Mass: 224.97892588
SMILES and InChIs

SMILES:
o1c(cc2cc(ccc12)Br)CN
Canonical SMILES:
NCc1cc2c(o1)ccc(c2)Br
InChI:
InChI=1S/C9H8BrNO/c10-7-1-2-9-6(3-7)4-8(5-11)12-9/h1-4H,5,11H2
InChIKey:
UOODONZLFBRQNV-UHFFFAOYSA-N

Cite this record

CBID:77275 http://www.chembase.cn/molecule-77275.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5-bromo-1-benzofuran-2-yl)methanamine
IUPAC Traditional name
(5-bromo-1-benzofuran-2-yl)methanamine
Synonyms
2-(Aminomethyl)-5-bromobenzofuran 97%
(5-bromobenzo[b]furan-2-yl)methylamine
CAS Number
165736-51-6
MDL Number
MFCD06658983
PubChem SID
162042148
PubChem CID
2795538

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2795538 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.4457239  LogD (pH = 7.4) 1.2482227 
Log P 1.9468914  Molar Refractivity 50.8728 cm3
Polarizability 20.775887 Å3 Polar Surface Area 39.16 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
38.5-40.5°C expand Show data source
Storage Warning
Corrosive 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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