5-Chloro-2,4-difluorocinnamic acid

CAT: 0127-PC303358Size: 1 EachDry Ice: NoHazardous: No

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CAS Number

695187-30-5

MDL Number

MFCD28750524

Purity

=95%

Smiles

OC(=O)\C=C\c1cc(Cl)c(F)cc1F

Chemical Information

5-Chloro-2,4-difluorocinnamic acid

CAS Number	695187-30-5
PubChem CID	69906103
IUPAC Name	(E)-3-(5-chloro-2,4-difluorophenyl)prop-2-enoic acid
Molecular Formula	C9H5ClF2O2
Molecular Weight	218.58
XLogP	2.7
Topological Polar Surface Area	37.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Heavy Atom Count	14
Formal Charge	0
Complexity	245

SMILES

C1=C(C(=CC(=C1Cl)F)F)/C=C/C(=O)O

InChI

InChI=1S/C9H5ClF2O2/c10-6-3-5(1-2-9(13)14)7(11)4-8(6)12/h1-4H,(H,13,14)/b2-1+

InChIKey

AXQLBJZFLDRWAD-OWOJBTEDSA-N

Chemical Structure

2D Structure

CAS: 695187-30-5

CID: 69906103

Formula: C9H5ClF2O2

MW: 218.58

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	218.58
XLogP3	2.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	217.9946134
Monoisotopic Mass	217.9946134
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	245
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
PC302325-01	4-Chloro-3,5-difluorocinnamic acid
PC49232-01	2,4-Difluorocinnamic acid
PC0010-01	2-Chloro-3,6-difluorocinnamic acid
PC2762-01	Trans-2,5-Difluorocinnamic acid
PC2761-01	Trans-2,4-Difluorocinnamic acid
PC302211	4-Ethoxy-3,5-difluorocinnamic acid
PC303428-01	5-Bromo-2,3-difluorocinnamic acid
PC302108-01	4-Ethoxy-2,3-difluorocinnamic acid
PC302199-01	3-Ethoxy-2,4-difluorocinnamic acid
PC2760-01	2,3-Difluorocinnamic acid

Catalog	Name
420233-01	2,4-Difluorocinnamic acid
sc-307377A	2-Chloro-3,6-difluorocinnamic acid
sc-229498	Trans-2,5-Difluorocinnamic acid
270778-01	Trans-2,4-Difluorocinnamic acid
469358-01	α-Cyano-2,4-difluorocinnamic Acid
427403-01	3,5-Difluorocinnamic acid
271158-01	3,4-Difluorocinnamic acid
C979565	alpha-Cyano-2,4-difluorocinnamic Acid
420872-01	2,6-Difluorocinnamic acid
sc-265985	2,3-Difluorocinnamic acid