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(Q106902754)
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English
(E)-3-(4-bromo-2-fluorophenyl)prop-2-enoic acid
chemical compound
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Statements
instance of
type of chemical entity
0 references
subclass of
chemical compound
0 references
mass
243.953519752
dalton
1 reference
based on heuristic
inferred from isomeric SMILES
chemical formula
C₉H₆BrFO₂
1 reference
PubChem CID
688314
retrieved
19 May 2021
canonical SMILES
C1=CC(=C(C=C1Br)F)C=CC(=O)O
1 reference
PubChem CID
688314
retrieved
19 May 2021
isomeric SMILES
C1=CC(=C(C=C1Br)F)/C=C/C(=O)O
1 reference
PubChem CID
688314
retrieved
19 May 2021
melting point
219
degree Celsius
1 reference
stated in
Jean-Claude Bradley Open Melting Point Dataset
Identifiers
InChI
InChI=1S/C9H6BrFO2/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1-5H,(H,12,13)/b4-2+
1 reference
PubChem CID
688314
retrieved
19 May 2021
InChIKey
SVJGKQYKYNDYMU-DUXPYHPUSA-N
1 reference
PubChem CID
688314
retrieved
19 May 2021
PubChem CID
688314
2 references
retrieved
19 May 2021
matched by identifier from
InChIKey
InChIKey
SVJGKQYKYNDYMU-DUXPYHPUSA-N
SureChEMBL ID
SCHEMBL1469976
2 references
based on heuristic
inferred from InChIKey
matched by identifier from
InChIKey
InChIKey
SVJGKQYKYNDYMU-DUXPYHPUSA-N
UniChem compound ID
23191913
1 reference
stated in
UniChem
NMRShiftDB structure ID
20144735
1 reference
matched by identifier from
InChIKey
InChIKey
SVJGKQYKYNDYMU-DUXPYHPUSA-N
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