| CAS Number | 1095036-68-2 |
| Catalog Number | AG007T0J(AGN-PC-0WNQNS) |
| Chemical Name | 4-Bromo-2-butoxybenzoic acid |
| IUPAC Name | 4-bromo-2-butoxybenzoic acid |
| InChI | InChI=1S/C11H13BrO3/c1-2-3-6-15-10-7-8(12)4-5-9(10)11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14) |
| InChI Key | VRNOHFRLCNKSPB-UHFFFAOYSA-N |
| MDL Number | MFCD11625509 |
| Molecular Formula | C11H13BrO3 |
| Molecular Weight | 273.1231 |
| SMILES | CCCCOc1cc(Br)ccc1C(=O)O |
| Synonyms | 4-BROMO-2-BUTOXYBENZOIC ACID,
1095036-68-2,
ACMC-20993i,
SCHEMBL19684688,
CTK4A6548,
DTXSID50681323,
ANW-16060,
MFCD11625509,
ZINC37093665,
AKOS009410914,
AJ-93678,
AX8240309,
TR-034013,
Z7276,
A-4909,
I01-10921,
4-Bromo-2-butoxybenzoicacid,
C11H13BrO3,
|
| Complexity | 208 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 272.005g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 273.126g/mol |
| Monoisotopic Mass | 272.005g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 46.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.2 |
GHS Hazard and Precautionary Statements
| Symbol: | |
|
Hazard statements
|
|
|
Precautionary statements
|
|
Certificate of Analysis
Lot Number