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162744-59-4 molecular structure
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(4-bromo-2,6-difluorophenyl)methanol

ChemBase ID: 100083
Molecular Formular: C7H5BrF2O
Molecular Mass: 223.0148064
Monoisotopic Mass: 221.94918322
SMILES and InChIs

SMILES:
OCc1c(cc(cc1F)Br)F
Canonical SMILES:
OCc1c(F)cc(cc1F)Br
InChI:
InChI=1S/C7H5BrF2O/c8-4-1-6(9)5(3-11)7(10)2-4/h1-2,11H,3H2
InChIKey:
LSRHFWSNUFIKER-UHFFFAOYSA-N

Cite this record

CBID:100083 http://www.chembase.cn/molecule-100083.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-bromo-2,6-difluorophenyl)methanol
IUPAC Traditional name
(4-bromo-2,6-difluorophenyl)methanol
Synonyms
(4-Bromo-2,6-difluorophenyl)methanol
4-Bromo-2,6-difluorobenzyl alcohol
4-Bromo-2,6-difluorobenzyl alcohol
4-溴-2,6-二氟苯甲醇
CAS Number
162744-59-4
MDL Number
MFCD03094461
PubChem SID
24877935
162086415
PubChem CID
2773303

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.9988165  H Acceptors
H Donor LogD (pH = 5.5) 2.2600524 
LogD (pH = 7.4) 2.2600524  Log P 2.2600524 
Molar Refractivity 40.9295 cm3 Polarizability 15.369955 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
76-81 °C(lit.) expand Show data source
76-81°C expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Linear Formula
F2C6H2(Br)CH2OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 533033 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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