2-Bromo-4-fluorocinnamic acid

CAT: 0127-PC7391-01Size: 1 gDry Ice: NoHazardous: No

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CAT#:0127-PC7391-01Size:1 g

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CAS Number

289038-17-1

MDL Number

MFCD00672926

Purity

98%

Smiles

OC(=O)\C=C\c1ccc(F)cc1Br

Chemical Information

2-Bromo-4-fluorocinnamic acid

CAS Number	289038-17-1
PubChem CID	5708379
IUPAC Name	(E)-3-(2-bromo-4-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)Br)/C=C/C(=O)O

InChI

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

InChIKey

KCEJGSKYYLDTNE-DUXPYHPUSA-N

Chemical Structure

2D Structure

CAS: 289038-17-1

CID: 5708379

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