| CAS Number | 706-06-9 |
| Catalog Number | AG005TRB(AGN-PC-0LP6BM) |
| Chemical Name | 3-(4-Fluorophenyl)propiolic acid |
| IUPAC Name | 3-(4-fluorophenyl)prop-2-ynoic acid |
| InChI | InChI=1S/C9H5FO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,(H,11,12) |
| InChI Key | YFYQXNQRGCVMRV-UHFFFAOYSA-N |
| MDL Number | MFCD11934514 |
| Molecular Formula | C9H5FO2 |
| Molecular Weight | 164.1332 |
| SMILES | O=C(O)C#CC1=CC=C(F)C=C1 |
| Synonyms | 3-(4-Fluorophenyl)propiolic acid,
706-06-9,
3-(4-fluorophenyl)prop-2-ynoic Acid,
3-(4-flurophenyl)prop-2-ynoic acid,
AC1NQPH4,
(4-fluorophenyl)propiolic acid,
SCHEMBL3151444,
CTK2H4659,
KS-00001KLB,
DTXSID60413410,
YFYQXNQRGCVMRV-UHFFFAOYSA-N,
3-(4-fluorophenyl)-propynoic acid,
MFCD11934514,
ZINC32006259,
AKOS009097772,
2-Propynoic acid, 3-(4-fluorophenyl)-,
AJ-84536,
NS-01300,
3-(4-Fluorophenyl)-2-propynoic acid,
CID5252373,
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| Complexity | 227 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 164.027g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 164.135g/mol |
| Monoisotopic Mass | 164.027g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 37.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.1 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number