| CAS Number | 129764-91-6 |
| Catalog Number | AG000TNN(AGN-PC-00OZO5) |
| Chemical Name | 3-(4-Chlorophenoxy)benzoic acid |
| IUPAC Name | 3-(4-chlorophenoxy)benzoic acid |
| InChI | InChI=1S/C13H9ClO3/c14-10-4-6-11(7-5-10)17-12-3-1-2-9(8-12)13(15)16/h1-8H,(H,15,16) |
| InChI Key | ICBGRQBEFICVLK-UHFFFAOYSA-N |
| MDL Number | MFCD06203217 |
| Molecular Formula | C13H9ClO3 |
| Molecular Weight | 248.6618 |
| SMILES | OC(C1=CC(OC2=CC=C(Cl)C=C2)=CC=C1)=O |
| Synonyms | 3-(4-chlorophenoxy)benzoic acid,
129764-91-6,
Benzoic acid, 3-(4-chlorophenoxy)-,
ACMC-20mtd9,
SCHEMBL8783043,
CTK0F5919,
DTXSID90571911,
3(4-chloro-phenoxy)-benzoic acid,
ZINC34538924,
AKOS013258780,
MCULE-4309665557,
NE21903,
Z1623864124,
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| Complexity | 261 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 248.024g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 248.662g/mol |
| Monoisotopic Mass | 248.024g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 46.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.5 |
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Certificate of Analysis
Lot Number