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37942-01-1 molecular structure
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5-bromo-2-methoxyphenol

ChemBase ID: 33035
Molecular Formular: C7H7BrO2
Molecular Mass: 203.03328
Monoisotopic Mass: 201.96294146
SMILES and InChIs

SMILES:
c1(ccc(c(c1)O)OC)Br
Canonical SMILES:
COc1ccc(cc1O)Br
InChI:
InChI=1S/C7H7BrO2/c1-10-7-3-2-5(8)4-6(7)9/h2-4,9H,1H3
InChIKey:
OLSJHVZRUFFIPL-UHFFFAOYSA-N

Cite this record

CBID:33035 http://www.chembase.cn/molecule-33035.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-2-methoxyphenol
IUPAC Traditional name
5-bromo-2-methoxyphenol
Synonyms
5-Bromo-2-methoxyphenol
4-Bromo-2-hydroxyanisole
CAS Number
37942-01-1
MDL Number
MFCD00673137
PubChem SID
160996342
PubChem CID
142228

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 142228 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.304236  H Acceptors
H Donor LogD (pH = 5.5) 2.2806942 
LogD (pH = 7.4) 2.2754185  Log P 2.280762 
Molar Refractivity 42.1249 cm3 Polarizability 16.347034 Å3
Polar Surface Area 29.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
60-64°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Keep Cold expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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