3- (2-Fluorophenyl) prop-2-ynoic acid

CAT: 0127-PC110893-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0127-PC110893-01Size:250 mg

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CAS Number

704-97-2

Purity

98%

Smiles

O=C(O)C#CC1=CC=CC=C1F

Chemical Information

3-(2-Fluorophenyl)prop-2-ynoic acid

CAS Number	704-97-2
PubChem CID	22677655
IUPAC Name	3-(2-fluorophenyl)prop-2-ynoic acid
Molecular Formula	C9H5FO2
Molecular Weight	164.13
XLogP	2.1
Topological Polar Surface Area	37.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Heavy Atom Count	12
Formal Charge	0
Complexity	235

SMILES

C1=CC=C(C(=C1)C#CC(=O)O)F

InChI

InChI=1S/C9H5FO2/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4H,(H,11,12)

InChIKey

STVAOWAAIBCKAN-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 704-97-2

CID: 22677655

Formula: C9H5FO2

MW: 164.13

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	164.13
XLogP3	2.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	164.02735756
Monoisotopic Mass	164.02735756
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	235
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
PC100700-01	3- (3-Fluorophenyl) prop-2-ynoic acid
PC101188-01	3- (4-Fluorophenyl) prop-2-ynoic acid
OR30972-01	Prop-2-ynoic acid
OR1033390-01	3- (2-Methylphenyl) prop-2-ynoic acid
OR1036124-01	3- (2-Chlorophenyl) prop-2-ynoic acid
OR76814-01	3- (3-Methylphenyl) prop-2-ynoic acid
OR80968-01	3- (3-Chlorophenyl) prop-2-ynoic acid
OR78078-01	3- (3-Methoxyphenyl) prop-2-ynoic acid
OR1021343	3- (3-Nitrophenyl) prop-2-ynoic acid
OR1034924-01	3- (4-Bromophenyl) prop-2-ynoic acid

Catalog	Name
AAA70606-01	3- (4-Fluorophenyl) prop-2-ynoic acid
AAA70583-01	3- (3-fluorophenyl) prop-2-ynoic acid
ZAA65408-01	3- (2-Chlorophenyl) prop-2-ynoic acid
HAA51527-01	3- (2-Methylphenyl) prop-2-ynoic acid
PCC93725-01	3- (Dimethylcarbamoyl) prop-2-ynoic acid
RDC11530-01	3- (Oxolan-2-yl) prop-2-ynoic acid
EAA84344-01	3- (Thiophen-2-yl) prop-2-ynoic acid
KMB47584-01	3- (2,6-Difluorophenyl) prop-2-ynoic acid
PDC08205-01	3- (Oxan-2-yl) prop-2-ynoic acid
YJB07553-01	3- (2,4-difluorophenyl) prop-2-ynoic acid