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Trans-3,4-Difluorocinnamic acid

CAT: 0127-PC2764-01Size: 5 gDry Ice: NoHazardous: No
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CAS Number
112897-97-9
Synonyms
(E) -3,4-Difluorophenylacrylic acid, (2E) -3- (3,4-Difluorophenyl) prop-2-enoic acid
MDL Number
MFCD00010320
Purity
97%
Smiles
OC(=O)\C=C\c1ccc(F)c(F)c1

Chemical Information

trans-3,4-Difluorocinnamic acid
CAS Number112897-97-9
PubChem CID2733300
IUPAC Name(E)-3-(3,4-difluorophenyl)prop-2-enoic acid
Molecular FormulaC9H6F2O2
Molecular Weight184.14
XLogP2.1
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count13
Formal Charge0
Complexity216
SMILES
C1=CC(=C(C=C1/C=C/C(=O)O)F)F
InChI
InChI=1S/C9H6F2O2/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5H,(H,12,13)/b4-2+
InChIKey
HXBOHZQZTWAEHJ-DUXPYHPUSA-N
Chemical Structure
2D Structure
2D structure of trans-3,4-Difluorocinnamic acid
CAS: 112897-97-9
CID: 2733300
Formula: C9H6F2O2
MW: 184.14
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight184.14
XLogP32.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass184.03358575
Monoisotopic Mass184.03358575
Topological Polar Surface Area37.3 Ų
Heavy Atom Count13
Formal Charge0
Complexity216
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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