| CAS Number | 127404-67-5 |
| Catalog Number | AG00HRP8(AGN-PC-0O0TKL) |
| Chemical Name | 4-(3-Fluorophenyl)but-3-enoic acid |
| IUPAC Name | (E)-4-(3-fluorophenyl)but-3-enoic acid |
| InChI | InChI=1S/C10H9FO2/c11-9-5-1-3-8(7-9)4-2-6-10(12)13/h1-5,7H,6H2,(H,12,13)/b4-2+ |
| InChI Key | DKMPQUMKZCYVKU-DUXPYHPUSA-N |
| MDL Number | MFCD18324917 |
| Molecular Formula | C10H9FO2 |
| Molecular Weight | 180.1757 |
| SMILES | OC(C/C=C/C1=CC(F)=CC=C1)=O |
| Synonyms | 4-(3-fluorophenyl)but-3-enoic acid,
127404-67-5,
(E)-4-(3-fluorophenyl)but-3-enoic acid,
4-(3-Fluorophenyl)-3-butenoic Acid,
934637-08-8,
SCHEMBL3292454,
MFCD18324917,
ZINC34402277,
NE40779,
AS-30382,
3-Butenoic acid, 4-(3-fluorophenyl)-, (3E)-,
|
| Complexity | 201 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 180.059g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 180.178g/mol |
| Monoisotopic Mass | 180.059g/mol |
| Rotatable Bond Count | 3 |
| 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
Certificate of Analysis
Lot Number