| CAS Number | 69043-96-5 |
| Catalog Number | AG0036PF(AGN-PC-0TUDJY) |
| Chemical Name | Butanoic acid, 2-bromo-, methyl ester |
| IUPAC Name | 2-octan-2-yloxycarbonylbenzoic acid;2-(2-phenoxyethoxycarbonyl)benzoic acid |
| InChI | InChI=1S/C16H14O5.C16H22O4/c17-15(18)13-8-4-5-9-14(13)16(19)21-11-10-20-12-6-2-1-3-7-12;1-3-4-5-6-9-12(2)20-16(19)14-11-8-7-10-13(14)15(17)18/h1-9H,10-11H2,(H,17,18);7-8,10-12H,3-6,9H2,1-2H3,(H,17,18) |
| InChI Key | BFQKMQSUZIZHSZ-UHFFFAOYSA-N |
| MDL Number | MFCD00009666 |
| Molecular Formula | C5H9BrO2 |
| Molecular Weight | 181.0278 |
| SMILES | BrC(C(=O)OC)CC |
| Synonyms | 69043-96-5,
1,2-Benzenedicarboxylic acid, mixed isooctyl and 2-phenoxyethyl esters,
2-[(2-phenoxyethoxy)carbonyl]benzoic acid- 2-[(octan-2-yloxy)carbonyl]benzoic acid(1:1),
CTK8D6425,
DTXSID40276080,
EINECS 269-079-9,
2-octan-2-yloxycarbonylbenzoic acid; 2-(2-phenoxyethoxycarbonyl)benzoic acid,
2-(2-phenoxyethoxycarbonyl)benzoic Acid,
A836327,
2-[octan-2-yloxy(oxo)methyl]benzoic acid; 2-[oxo(2-phenoxyethoxy)methyl]benzoic acid,
AC1L36HC,
AC1Q5U76,
2-octan-2-yloxycarbonylbenzoic acid,
AR-1D5651,
CID109694,
68187-21-3,
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| Complexity | 662 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 564.235933g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 41 |
| Hydrogen Bond Acceptor Count | 9 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 564.6g/mol |
| Monoisotopic Mass | 564.235933g/mol |
| Rotatable Bond Count | 16 |
| Topological Polar Surface Area | 136Ų |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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