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149104-89-2 molecular structure
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(4-bromo-3-methylphenyl)methanol

ChemBase ID: 287794
Molecular Formular: C8H9BrO
Molecular Mass: 201.06046
Monoisotopic Mass: 199.98367691
SMILES and InChIs

SMILES:
OCc1ccc(Br)c(C)c1
Canonical SMILES:
OCc1ccc(c(c1)C)Br
InChI:
InChI=1S/C8H9BrO/c1-6-4-7(5-10)2-3-8(6)9/h2-4,10H,5H2,1H3
InChIKey:
HBSHHYYUASJVCG-UHFFFAOYSA-N

Cite this record

CBID:287794 http://www.chembase.cn/molecule-287794.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-bromo-3-methylphenyl)methanol
IUPAC Traditional name
(4-bromo-3-methylphenyl)methanol
Synonyms
(4-Bromo-3-methylphenyl)methanol
CAS Number
149104-89-2
PubChem SID
180673325
PubChem CID
10987288

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10987288 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.016553  H Acceptors
H Donor LogD (pH = 5.5) 2.48807 
LogD (pH = 7.4) 2.48807  Log P 2.48807 
Molar Refractivity 45.5379 cm3 Polarizability 17.33779 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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