| CAS Number | 62680-74-4 |
| Catalog Number | AG00ER3J(AGN-PC-0ODTGD) |
| Chemical Name | 4-(but-3-en-1-yloxycarbonyl)benzoic acid |
| EC Number | 263-690-4 |
| IUPAC Name | 4-but-3-enoxycarbonylbenzoic acid |
| InChI | InChI=1S/C12H12O4/c1-2-3-8-16-12(15)10-6-4-9(5-7-10)11(13)14/h2,4-7H,1,3,8H2,(H,13,14) |
| InChI Key | TYARZXLQTHCHIP-UHFFFAOYSA-N |
| MDL Number | MFCD18976100 |
| Molecular Formula | C12H12O4 |
| Molecular Weight | 220.2213 |
| SMILES | O=C(O)C1=CC=C(C(OCCC=C)=O)C=C1 |
| Synonyms | 4-(But-3-en-1-yloxycarbonyl)benzoic acid,
62680-74-4,
4-but-3-enoxycarbonylbenzoic acid,
4-((But-3-en-1-yloxy)carbonyl)benzoic acid,
EINECS 263-690-4,
AC1MI4LK,
SCHEMBL9568783,
CTK5B5572,
KS-000001DF,
MFCD18976100,
ZINC33605161,
AKOS030228105,
Terephthalic acid 1-(3-butenyl) ester,
4- BENZOICACID,
C12-H12-O4,
CID3017351,
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| Complexity | 264 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 220.074g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 220.224g/mol |
| Monoisotopic Mass | 220.074g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 63.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.4 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number