2-Bromo-5-fluorocinnamic acid

CAT: 0024-sc-265476Size: 1 gDry Ice: NoHazardous: No

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CAT#:0024-sc-265476Size:1 g

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CAS Number

202865-70-1

Chemical Information

2-Propenoic acid, 3-(2-bromo-5-fluorophenyl)-

CAS Number	202865-70-1
PubChem CID	5708380
IUPAC Name	(E)-3-(2-bromo-5-fluorophenyl)prop-2-enoic acid
Molecular Formula	C9H6BrFO2
Molecular Weight	245.04
XLogP	2.7
Topological Polar Surface Area	37.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	13
Formal Charge	0
Complexity	218

SMILES

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

InChI

InChI=1S/C9H6BrFO2/c10-8-3-2-7(11)5-6(8)1-4-9(12)13/h1-5H,(H,12,13)/b4-1+

InChIKey

AWWFJLNOEZAVHZ-DAFODLJHSA-N

Chemical Structure

2D Structure

CAS: 202865-70-1

CID: 5708380

Formula: C9H6BrFO2

MW: 245.04

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	245.04
XLogP3	2.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	243.95352
Monoisotopic Mass	243.95352
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	218
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
FB67812-01	2-Bromo-5-fluorocinnamic acid
435399-01	5-Bromo-2-fluorocinnamic acid
PC2413	3-Bromo-5-fluorocinnamic acid
415897-01	2-Bromo-4-fluorocinnamic acid
424171-01	3-Bromo-2-fluorocinnamic acid
PC408229	2-Bromo-6-fluorocinnamic acid
430778-01	4-Bromo-2-fluorocinnamic acid
430986-01	4-Bromo-3-fluorocinnamic acid
435930-01	5-Carboxy-2-fluorocinnamic acid
424309-01	3-Bromo-4-fluorocinnamic acid