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53590-48-0 molecular structure
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(5-bromo-1H-indol-2-yl)methanol

ChemBase ID: 34208
Molecular Formular: C9H8BrNO
Molecular Mass: 226.06992
Monoisotopic Mass: 224.97892588
SMILES and InChIs

SMILES:
[nH]1c(cc2c1ccc(c2)Br)CO
Canonical SMILES:
OCc1cc2c([nH]1)ccc(c2)Br
InChI:
InChI=1S/C9H8BrNO/c10-7-1-2-9-6(3-7)4-8(5-12)11-9/h1-4,11-12H,5H2
InChIKey:
ZIUDOZPLPNFTMR-UHFFFAOYSA-N

Cite this record

CBID:34208 http://www.chembase.cn/molecule-34208.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5-bromo-1H-indol-2-yl)methanol
IUPAC Traditional name
(5-bromo-1H-indol-2-yl)methanol
Synonyms
(5-Bromo-1H-indol-2-yl)methanol
5-Bromo-1H-indole-2-methanol
5-Bromo-2-(hydroxymethyl)indole
(5-Bromo-1H-indol-2-yl)methanol
5-Bromo-2-(hydroxymethyl)-1H-indole
CAS Number
53590-48-0
MDL Number
MFCD08689788
PubChem SID
160997515
PubChem CID
13567955

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.609585  H Acceptors
H Donor LogD (pH = 5.5) 1.9934118 
LogD (pH = 7.4) 1.9934118  Log P 1.9934118 
Molar Refractivity 51.4607 cm3 Polarizability 20.696463 Å3
Polar Surface Area 36.02 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
104 - 108 °C expand Show data source
104-108°C expand Show data source
110-115 °C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
41 expand Show data source
Safety Statements
26-39 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H318 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338 expand Show data source
Purity
>95% expand Show data source
95% expand Show data source
95+% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C9H8BrNO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 736724 external link
Packaging
500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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