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202865-71-2 molecular structure
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(2E)-3-(5-bromo-2-fluorophenyl)prop-2-enoic acid

ChemBase ID: 6907
Molecular Formular: C9H6BrFO2
Molecular Mass: 245.0451432
Monoisotopic Mass: 243.95351965
SMILES and InChIs

SMILES:
c1c(/C=C/C(=O)O)c(ccc1Br)F
Canonical SMILES:
OC(=O)/C=C/c1cc(Br)ccc1F
InChI:
InChI=1S/C9H6BrFO2/c10-7-2-3-8(11)6(5-7)1-4-9(12)13/h1-5H,(H,12,13)/b4-1+
InChIKey:
ROTBALNVXDGIQY-DAFODLJHSA-N

Cite this record

CBID:6907 http://www.chembase.cn/molecule-6907.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-3-(5-bromo-2-fluorophenyl)prop-2-enoic acid
3-(5-bromo-2-fluorophenyl)prop-2-enoic acid
IUPAC Traditional name
(2E)-3-(5-bromo-2-fluorophenyl)prop-2-enoic acid
3-(5-bromo-2-fluorophenyl)prop-2-enoic acid
Synonyms
5-Bromo-2-fluorocinnamic acid
5-Bromo-2-fluorocinnamic acid 98%
5-Bromo-2-fluorocinnamic acid
5-溴-2-氟肉桂酸
CAS Number
202865-71-2
MDL Number
MFCD00143427
PubChem SID
160970214
24870264
PubChem CID
688316

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.9777424  H Acceptors
H Donor LogD (pH = 5.5) 0.56472266 
LogD (pH = 7.4) -0.4296341  Log P 3.047541 
Molar Refractivity 50.8991 cm3 Polarizability 18.888573 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
192-196 °C(lit.) expand Show data source
193-196°C expand Show data source
194-196°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
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
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95% expand Show data source
98% expand Show data source
Linear Formula
BrC6H3(F)CH=CHCO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 465283 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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