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14847-51-9 molecular structure
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2-bromo-5-methylphenol

ChemBase ID: 180097
Molecular Formular: C7H7BrO
Molecular Mass: 187.03388
Monoisotopic Mass: 185.96802684
SMILES and InChIs

SMILES:
c1(c(ccc(c1)C)Br)O
Canonical SMILES:
Cc1ccc(c(c1)O)Br
InChI:
InChI=1S/C7H7BrO/c1-5-2-3-6(8)7(9)4-5/h2-4,9H,1H3
InChIKey:
WWGPJMNOBVKDQO-UHFFFAOYSA-N

Cite this record

CBID:180097 http://www.chembase.cn/molecule-180097.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-5-methylphenol
IUPAC Traditional name
2-bromo-5-methylphenol
Synonyms
2-Bromo-5-methylphenol
2-Bromo-5-methyl-phenol
CAS Number
14847-51-9
MDL Number
MFCD11100989
PubChem SID
164236007
PubChem CID
228638

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 228638 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.278982  H Acceptors
H Donor LogD (pH = 5.5) 2.9511373 
LogD (pH = 7.4) 2.89833  Log P 2.9518545 
Molar Refractivity 40.7029 cm3 Polarizability 15.52385 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% 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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