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188582-62-9 molecular structure
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(4-bromo-2-fluorophenyl)methanol

ChemBase ID: 99601
Molecular Formular: C7H6BrFO
Molecular Mass: 205.0243432
Monoisotopic Mass: 203.95860503
SMILES and InChIs

SMILES:
OCc1c(cc(cc1)Br)F
Canonical SMILES:
OCc1ccc(cc1F)Br
InChI:
InChI=1S/C7H6BrFO/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2
InChIKey:
BWBJZMQPVBWEJU-UHFFFAOYSA-N

Cite this record

CBID:99601 http://www.chembase.cn/molecule-99601.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-bromo-2-fluorophenyl)methanol
IUPAC Traditional name
(4-bromo-2-fluorophenyl)methanol
Synonyms
4-Bromo-2-fluorobenzyl alcohol
(4-Bromo-2-fluorophenyl)methanol
4-Bromo-2-fluorobenzyl alcohol
4-溴-2-氟苄醇
CAS Number
188582-62-9
64051-79-2
EC Number
000-000-0
MDL Number
MFCD00143265
Beilstein Number
7757667
PubChem SID
162085864
PubChem CID
2734027

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.500466  H Acceptors
H Donor LogD (pH = 5.5) 2.1173506 
LogD (pH = 7.4) 2.1173506  Log P 2.1173506 
Molar Refractivity 40.7131 cm3 Polarizability 15.453141 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
30-35 °C expand Show data source
30-35°C expand Show data source
31-33°C expand Show data source
Flash Point
>110 °C expand Show data source
>110°C expand Show data source
>230 °F expand Show data source
Storage Warning
Irritant/Light Sensitive expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C7H6BrFO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 714615 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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