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869725-53-1 molecular structure
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[2-bromo-5-(trifluoromethyl)phenyl]methanol

ChemBase ID: 52987
Molecular Formular: C8H6BrF3O
Molecular Mass: 255.0318496
Monoisotopic Mass: 253.95541147
SMILES and InChIs

SMILES:
C(O)c1c(ccc(c1)C(F)(F)F)Br
Canonical SMILES:
OCc1cc(ccc1Br)C(F)(F)F
InChI:
InChI=1S/C8H6BrF3O/c9-7-2-1-6(8(10,11)12)3-5(7)4-13/h1-3,13H,4H2
InChIKey:
RXASTJJSPATSHH-UHFFFAOYSA-N

Cite this record

CBID:52987 http://www.chembase.cn/molecule-52987.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-bromo-5-(trifluoromethyl)phenyl]methanol
IUPAC Traditional name
[2-bromo-5-(trifluoromethyl)phenyl]methanol
Synonyms
(2-Bromo-5-(trifluoromethyl)phenyl)methanol
2-Bromo-5-trifluoromethylbenzyl alcohol
4-Bromo-3-(hydroxymethyl)benzotrifluoride
2-Bromo-5-(trifluoromethyl)benzyl alcohol
CAS Number
869725-53-1
MDL Number
MFCD04973761
PubChem SID
162057750
PubChem CID
2756248

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.684091  H Acceptors
H Donor LogD (pH = 5.5) 2.852497 
LogD (pH = 7.4) 2.852497  Log P 2.852497 
Molar Refractivity 46.4704 cm3 Polarizability 17.15551 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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