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2,4,5-Trifluorocinnamic acid

CAT: 0127-PC9367-01Size: 1 gDry Ice: NoHazardous: No
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CAT#:0127-PC9367-01Size:1 g
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CAS Number
247170-17-8
Synonyms
3- (2,4,5-Trifluorophenyl) acrylic acid, 3- (2,4,5-Trifluorophenyl) prop-2-enoic acid
MDL Number
MFCD00061211
Purity
98%
Smiles
OC(=O)C=Cc1cc(F)c(F)cc1F

Chemical Information

2,4,5-Trifluorocinnamic acid
CAS Number247170-17-8
PubChem CID5708777
IUPAC Name(E)-3-(2,4,5-trifluorophenyl)prop-2-enoic acid
Molecular FormulaC9H5F3O2
Molecular Weight202.13
XLogP2.2
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count14
Formal Charge0
Complexity242
SMILES
C1=C(C(=CC(=C1F)F)F)/C=C/C(=O)O
InChI
InChI=1S/C9H5F3O2/c10-6-4-8(12)7(11)3-5(6)1-2-9(13)14/h1-4H,(H,13,14)/b2-1+
InChIKey
KFVQEUPEGKJFCW-OWOJBTEDSA-N
Chemical Structure
2D Structure
2D structure of 2,4,5-Trifluorocinnamic acid
CAS: 247170-17-8
CID: 5708777
Formula: C9H5F3O2
MW: 202.13
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight202.13
XLogP32.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass202.02416388
Monoisotopic Mass202.02416388
Topological Polar Surface Area37.3 Ų
Heavy Atom Count14
Formal Charge0
Complexity242
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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