Methyl 3- (3-fluorophenyl) propiolate

CAT: 0127-PC1002054-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-PC1002054-01Size:100 mg

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CAS Number

221148-38-5

MDL Number

MFCD13191988

Purity

95%

Smiles

O=C(OC)C#CC1=CC=CC(F)=C1

Chemical Information

Methyl 3-(3-fluorophenyl)prop-2-ynoate

CAS Number	221148-38-5
PubChem CID	54395407
IUPAC Name	methyl 3-(3-fluorophenyl)prop-2-ynoate
Molecular Formula	C10H7FO2
Molecular Weight	178.16
XLogP	2.5
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	13
Formal Charge	0
Complexity	248

SMILES

COC(=O)C#CC1=CC(=CC=C1)F

InChI

InChI=1S/C10H7FO2/c1-13-10(12)6-5-8-3-2-4-9(11)7-8/h2-4,7H,1H3

InChIKey

VJOULIAYOSQMCR-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 221148-38-5

CID: 54395407

Formula: C10H7FO2

MW: 178.16

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	178.16
XLogP3	2.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	178.04300762
Monoisotopic Mass	178.04300762
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	248
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
PC99974-01	Methyl 3- (4-fluorophenyl) propiolate
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PC100727-01	Ethyl 3- (4-fluorophenyl) propiolate
OR91253	Methyl 3- (trimethylsilyl) propiolate
OR1084713-01	Methyl 3- (triethylsilyl) propiolate
OR931728-01	Methyl 3- (3-pyridyl) propiolate
OR82316-01	Methyl 3- (4-methoxyphenyl) propiolate
OR470615	Methyl 3- (4-Pyridyl) propiolate
OR922119-01	Methyl 3- (2-pyridyl) propiolate
OR93324-01	Methyl 3- (4-bromophenyl) propiolate

Catalog	Name
RDC98880-01	Methyl 3- (3,4-difluorophenyl) propiolate
FM07823-01	Methyl propiolate
sc-279321	Methyl (trimethylsilyl) propiolate
M26780-01	Methyl propiolate 98%
PRB85238-01	[ (3-Fluorophenyl) methyl]urea
TRC-E939943-500MG	Ethyl 3-(4-Pyridyl)propiolate
ASA70452	Methyl 3- (3-fluorophenyl) propanoate
AQB19880-01	3-[ (3-Fluorophenyl) methyl]pyrrolidine
455074-01	Methyl 3- (4-fluorophenyl) propanoate
TFB34124-01	3-[ (2-Fluorophenyl) methyl]pyrrolidine