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63604-94-4 molecular structure
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2-bromo-5-methoxyphenol

ChemBase ID: 61819
Molecular Formular: C7H7BrO2
Molecular Mass: 203.03328
Monoisotopic Mass: 201.96294146
SMILES and InChIs

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

Cite this record

CBID:61819 http://www.chembase.cn/molecule-61819.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-5-methoxyphenol
IUPAC Traditional name
2-bromo-5-methoxyphenol
Synonyms
2-Bromo-5-methoxyphenol
CAS Number
63604-94-4
MDL Number
MFCD03428523
PubChem SID
162027558
PubChem CID
13493839

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.123962  H Acceptors
H Donor LogD (pH = 5.5) 2.279738 
LogD (pH = 7.4) 2.2062218  Log P 2.280762 
Molar Refractivity 42.1249 cm3 Polarizability 16.352392 Å3
Polar Surface Area 29.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source
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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