Trans-2,5-Difluorocinnamic acid

CAT: 0024-sc-229498Size: 5 gDry Ice: NoHazardous: No

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CAT#:0024-sc-229498Size:5 g

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CAS Number

112898-33-6

Chemical Information

(2E)-3-(2,5-difluorophenyl)prop-2-enoic acid

CAS Number	112898-33-6
PubChem CID	2733299
IUPAC Name	(E)-3-(2,5-difluorophenyl)prop-2-enoic acid
Molecular Formula	C9H6F2O2
Molecular Weight	184.14
XLogP	2.1
Topological Polar Surface Area	37.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Heavy Atom Count	13
Formal Charge	0
Complexity	216

SMILES

C1=CC(=C(C=C1F)/C=C/C(=O)O)F

InChI

InChI=1S/C9H6F2O2/c10-7-2-3-8(11)6(5-7)1-4-9(12)13/h1-5H,(H,12,13)/b4-1+

InChIKey

XAWHCSKPALFWBI-DAFODLJHSA-N

Chemical Structure

2D Structure

CAS: 112898-33-6

CID: 2733299

Formula: C9H6F2O2

MW: 184.14

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	184.14
XLogP3	2.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	184.03358575
Monoisotopic Mass	184.03358575
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	216
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
sc-229514	Trans-3,5-Difluorocinnamic acid
sc-224314	Trans-2,6-Difluorocinnamic acid
sc-255673	Trans-2,4-Difluorocinnamic acid
sc-224314A	Trans-2,6-Difluorocinnamic acid
sc-229512	Trans-3,4-Difluorocinnamic acid
sc-266958	3,5-Difluorocinnamic acid
sc-265985	2,3-Difluorocinnamic acid
sc-266081	2,4-Difluorocinnamic acid
sc-307377A	2-Chloro-3,6-difluorocinnamic acid
sc-307377	2-Chloro-3,6-difluorocinnamic acid

Catalog	Name
PC2762-01	Trans-2,5-Difluorocinnamic acid
PC2766-01	Trans-3,5-Difluorocinnamic acid
PC2761-01	Trans-2,4-Difluorocinnamic acid
PC2763-01	Trans-2,6-Difluorocinnamic acid
HY-W016298	Trans-3,4-Difluorocinnamic acid
427403-01	3,5-Difluorocinnamic acid
PC303358	5-Chloro-2,4-difluorocinnamic acid
PC49232-01	2,4-Difluorocinnamic acid
PC303428-01	5-Bromo-2,3-difluorocinnamic acid
420872-01	2,6-Difluorocinnamic acid