| CAS Number | 213622-93-6 |
| Catalog Number | AG01FQCB(AGN-PC-02T4F4) |
| Chemical Name | 2-(4-Ethynylphenyl)acetic acid |
| IUPAC Name | 2-(4-ethynylphenyl)acetic acid |
| InChI | InChI=1S/C10H8O2/c1-2-8-3-5-9(6-4-8)7-10(11)12/h1,3-6H,7H2,(H,11,12) |
| InChI Key | CHUNGOPSLGEUGA-UHFFFAOYSA-N |
| MDL Number | MFCD13186675 |
| Molecular Formula | C10H8O2 |
| Molecular Weight | 160.1693 |
| SMILES | O=C(O)CC1=CC=C(C#C)C=C1 |
| Synonyms | 4-Ethynyl-benzeneacetic acid,
213622-93-6,
4-Ethynylbenzeneacetic acid,
SCHEMBL3446799,
2-(4-ethynylphenyl)acetic acid,
A1-16787,
|
| Complexity | 203 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 160.052429g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 160.17g/mol |
| Monoisotopic Mass | 160.052429g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 37.3Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.7 |
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Certificate of Analysis
Lot Number