| CAS Number | 33745-48-1 |
| Catalog Number | AG00C6VV(AGN-PC-00PCEY) |
| Chemical Name | 3-Vinyl benzoic acid ethyl ester |
| IUPAC Name | ethyl 3-ethenylbenzoate |
| InChI | InChI=1S/C11H12O2/c1-3-9-6-5-7-10(8-9)11(12)13-4-2/h3,5-8H,1,4H2,2H3 |
| InChI Key | POOPYNNRHGHNAA-UHFFFAOYSA-N |
| MDL Number | MFCD06204762 |
| Molecular Formula | C11H12O2 |
| Molecular Weight | 176.2118 |
| SMILES | O=C(OCC)C1=CC=CC(C=C)=C1 |
| Synonyms | 33745-48-1,
3-VINYL BENZOIC ACID ETHYL ESTER,
Ethyl 3-vinylbenzoate,
Ethyl 3-ethenylbenzoate,
3-Vinylbenzoic acid ethyl ester,
Benzoic acid, 3-ethenyl-, ethyl ester,
SCHEMBL1506219,
DTXSID30573030,
MFCD06204762,
ZINC34561130,
AKOS006294730,
CS-W004199,
AS-47592,
AB1008260,
I01-8626,
null,
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| Complexity | 187 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 176.084g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 176.215g/mol |
| Monoisotopic Mass | 176.084g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 26.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.9 |
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Certificate of Analysis
Lot Number