| CAS Number | 1152567-60-6 |
| Catalog Number | AG00HCYI(AGN-PC-0WQVQ1) |
| Chemical Name | 4-(4-Bromophenyl)oxane-4-carboxylic acid |
| IUPAC Name | 4-(4-bromophenyl)oxane-4-carboxylic acid |
| InChI | InChI=1S/C12H13BrO3/c13-10-3-1-9(2-4-10)12(11(14)15)5-7-16-8-6-12/h1-4H,5-8H2,(H,14,15) |
| InChI Key | VTAWBRQRLDUOOG-UHFFFAOYSA-N |
| MDL Number | MFCD10693768 |
| Molecular Formula | C12H13BrO3 |
| Molecular Weight | 285.1338 |
| SMILES | BrC1=CC=C(C=C1)C1(CCOCC1)C(=O)O |
| Synonyms | 4-(4-bromophenyl)oxane-4-carboxylic acid,
1152567-60-6,
4-(4-BROMOPHENYL)TETRAHYDRO-2H-PYRAN-4-CARBOXYLIC ACID,
SCHEMBL2325209,
DTXSID80655431,
AC1Q7215,
MFCD10693768,
VT1076,
ZINC34940506,
AKOS005203807,
AB56489,
KS-7266,
MCULE-2005754806,
NE42413,
CS-0047106,
FT-0749758,
EN300-64519,
Z1259161850,
2H-PYRAN-4-CARBOXYLIC ACID, 4-(4-BROMOPHENYL)TETRAHYDRO-,
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| Complexity | 253 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 284.005g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 285.137g/mol |
| Monoisotopic Mass | 284.005g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 46.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.3 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number