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2105-94-4 molecular structure
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4-bromo-2-fluorophenol

ChemBase ID: 6915
Molecular Formular: C6H4BrFO
Molecular Mass: 190.9977632
Monoisotopic Mass: 189.94295497
SMILES and InChIs

SMILES:
Oc1ccc(cc1F)Br
Canonical SMILES:
Brc1ccc(c(c1)F)O
InChI:
InChI=1S/C6H4BrFO/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
InChIKey:
RYVOZMPTISNBDB-UHFFFAOYSA-N

Cite this record

CBID:6915 http://www.chembase.cn/molecule-6915.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-2-fluorophenol
IUPAC Traditional name
4-bromo-2-fluorophenol
Synonyms
4-Bromo-2-fluorophenol
4-Bromo-2-fluorophenol
4-Bromo-2-fluorophenol 98%
4-溴-2-氟苯酚
CAS Number
2105-94-4
MDL Number
MFCD00011722
Beilstein Number
1861281
PubChem SID
24859004
160970222
PubChem CID
2724981

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.001947  H Acceptors
H Donor LogD (pH = 5.5) 2.5797803 
LogD (pH = 7.4) 2.4850302  Log P 2.581135 
Molar Refractivity 35.8781 cm3 Polarizability 13.665111 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)
Boiling Point
123-125°C/50mm expand Show data source
79 °C/7 mmHg(lit.) expand Show data source
82-83°C/10mm expand Show data source
82-83°C/10mm expand Show data source
Flash Point
210.2 °F expand Show data source
98°C expand Show data source
98°C(208°F) expand Show data source
99 °C expand Show data source
Density
1.744 expand Show data source
1.744 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.566 expand Show data source
1.5660 expand Show data source
n20/D 1.566(lit.) expand Show data source
Storage Warning
Harmful/Irritant/Light Sensitive/Store under Argon expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
X expand Show data source
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
36/37/38 expand Show data source
Safety Statements
23-26-36/37 expand Show data source
26-37/39 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
97% expand Show data source
97+% expand Show data source
98% expand Show data source
Linear Formula
BrC6H3(F)OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 316296 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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