Trans-3,5-Difluorocinnamic acid

CAT: 0024-sc-229514Size: 5 gDry Ice: NoHazardous: No

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CAT#:0024-sc-229514Size:5 g

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CAS Number

147700-58-1

Chemical Information

trans-3,5-Difluorocinnamic acid

CAS Number	147700-58-1
PubChem CID	5374941
IUPAC Name	(E)-3-(3,5-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	206

SMILES

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

InChI

InChI=1S/C9H6F2O2/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h1-5H,(H,12,13)/b2-1+

InChIKey

MBAWRXICVNIUGY-OWOJBTEDSA-N

Chemical Structure

2D Structure

CAS: 147700-58-1

CID: 5374941

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	206
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-229498	Trans-2,5-Difluorocinnamic acid
sc-229512	Trans-3,4-Difluorocinnamic acid
sc-266958	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-265985	2,3-Difluorocinnamic acid
sc-307377A	2-Chloro-3,6-difluorocinnamic acid
sc-307377	2-Chloro-3,6-difluorocinnamic acid
sc-266081	2,4-Difluorocinnamic acid

Catalog	Name
PC2766-01	Trans-3,5-Difluorocinnamic acid
PC2762-01	Trans-2,5-Difluorocinnamic acid
HY-W016298	Trans-3,4-Difluorocinnamic acid
427403-01	3,5-Difluorocinnamic acid
PC2761-01	Trans-2,4-Difluorocinnamic acid
PC2763-01	Trans-2,6-Difluorocinnamic acid
PC302211	4-Ethoxy-3,5-difluorocinnamic acid
PC303428-01	5-Bromo-2,3-difluorocinnamic acid
PC302325-01	4-Chloro-3,5-difluorocinnamic acid
271158-01	3,4-Difluorocinnamic acid