3-Phenoxybenzoic acid
| PubChem CID | 19539 |
| Molecular Formula | C13H10O3 |
| Structure |
|
| Synonyms |
3-Phenoxybenzoic acid
3739-38-6 m-Phenoxybenzoic acid Benzoic acid, 3-phenoxy- 3-PBA BENZOIC ACID, m-PHENOXY- M-PHENOXYBENZOIC ACID FOR CIS-ISOMER 3-Phenoxy-benzoic acid MFCD00002498 CHEMBL663 DTXSID1038321 CHEBI:72631 69DC2655VH 3-Carboxydiphenyl ether EINECS 223-121-2 m-(phenyloxy)benzoic acid BRN 2105574 UNII-69DC2655VH pyrethroid TP VJJ m-carboxydiphenyl ether m-phenoxy benzoic acid 3-phenoxy benzoic acid meta-phenoxybenzoic acid Enamine_000396 3-PBAc 3-PhOC6H4COOH 3-PhOC6H4CO2H Cambridge id 5155939 Oprea1_360977 CBDivE_003261 3-Phenoxybenzoic acid, 98% SCHEMBL128732 DTXCID9018321 PHENOXYBENZOIC ACID, 3- diphenyl ether 3-carboxylic acid HMS1395B22 AMY28526 Tox21_300610 BBL104374 BDBM50060998 s3597 STL262700 AKOS001026974 CS-W014941 HY-W014225 NCGC00248105-01 NCGC00254257-01 AC-10910 BP-11457 SY045836 TS-03060 CAS-3739-38-6 DB-049102 NS00000279 P1253 EN300-16783 F14689 AE-641/02381052 SR-01000197248 SR-01000197248-1 W-106541 Q26840945 Z56777879 3-Phenoxybenzoic acid, PESTANAL(R), analytical standard InChI=1/C13H10O3/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9H,(H,14,15 |
Computed Descriptors
| IUPAC Name | 3-phenoxybenzoic acid |
| SMILES | C1=CC=C(C=C1)OC2=CC=CC(=C2)C(=O)O |
| Canonical SMILES | C1=CC=C(C=C1)OC2=CC=CC(=C2)C(=O)O |
| InChI | InChI=1S/C13H10O3/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9H,(H,14,15) |
| InChIKey | NXTDJHZGHOFSQG-UHFFFAOYSA-N |
Computed Properties
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| Molecular Weight | 214.22 g/mol |
| XLogP3 | 3.9 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Exact Mass | 214.063 |
| Monoisotopic Mass | 214.063 |
| Topological Polar Surface Area | 46.5 |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Complexity | 233 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
1 pairs of Verified P450 and 3-Phenoxybenzoic acid
| Insect | Gene Symbol | Validation | Reference |
|---|---|---|---|
| Aedes aegypti | CYP6Z8 | Y |