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226713-43-5 molecular structure
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(2-amino-5-bromophenyl)methanol

ChemBase ID: 44718
Molecular Formular: C7H8BrNO
Molecular Mass: 202.04852
Monoisotopic Mass: 200.97892588
SMILES and InChIs

SMILES:
c1(c(ccc(c1)Br)N)CO
Canonical SMILES:
OCc1cc(Br)ccc1N
InChI:
InChI=1S/C7H8BrNO/c8-6-1-2-7(9)5(3-6)4-10/h1-3,10H,4,9H2
InChIKey:
GDCWZYRWKSOYGQ-UHFFFAOYSA-N

Cite this record

CBID:44718 http://www.chembase.cn/molecule-44718.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-amino-5-bromophenyl)methanol
IUPAC Traditional name
(2-amino-5-bromophenyl)methanol
Synonyms
(2-Amino-5-bromophenyl)methanol
CAS Number
226713-43-5
20712-12-3
MDL Number
MFCD08234509
PubChem SID
162049481
PubChem CID
11030874

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11030874 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.893385  H Acceptors
H Donor LogD (pH = 5.5) 1.14464 
LogD (pH = 7.4) 1.145709  Log P 1.1457227 
Molar Refractivity 45.1971 cm3 Polarizability 16.77018 Å3
Polar Surface Area 46.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
114 - 115 °C expand Show data source
114-115°C 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
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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