2-[[4-(Carboxymethyl)phenoxy]methyl]benzoic acid - CAS 55453-89-9
Catalog: |
BB029049 |
Product Name: |
2-[[4-(Carboxymethyl)phenoxy]methyl]benzoic acid |
CAS: |
55453-89-9 |
Synonyms: |
Benzeneacetic acid, 4-[(2-carboxyphenyl)methoxy]-; 4-(2-carboxybenzyloxy)phenylacetic acid |
IUPAC Name: | 2-[[4-(carboxymethyl)phenoxy]methyl]benzoic acid |
Description: | An impurity of Olopatadine, which is a histamine blocker and mast cell stabilizer. |
Molecular Weight: | 286.28 |
Molecular Formula: | C16H14O5 |
Canonical SMILES: | C1=CC=C(C(=C1)COC2=CC=C(C=C2)CC(=O)O)C(=O)O |
InChI: | InChI=1S/C16H14O5/c17-15(18)9-11-5-7-13(8-6-11)21-10-12-3-1-2-4-14(12)16(19)20/h1-8H,9-10H2,(H,17,18)(H,19,20) |
InChI Key: | BCYWXPITXHFIQM-UHFFFAOYSA-N |
Boiling Point: | 516.6±35.0°C (Predicted) |
Melting Point: | 181-183°C |
Purity: | ≥95% |
Density: | 1.337±0.06 g/cm3 (Predicted) |
Solubility: | Soluble in Ethanol, Water |
Appearance: | Light yellow powder |
Storage: | Store at RT |
LogP: | 2.96890 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P264, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, and P362 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
CN-102838582-A | Preparation method of isoxepac | 20120919 |
CN-102838582-B | Preparation method of isoxepac | 20120919 |
CN-102757339-A | Improved preparation method of 4-(2-carboxybenzyloxy) phenylacetic acid | 20120801 |
WO-2011128911-A2 | Improved process for ll-[(z)-3-(dimethylamino)propyiidenel-6-ll- dihydrodibenz[b,el oxepin-2-aceticacid | 20100412 |
KR-20090112067-A | Olopatadine and preparation of intermediates for its preparation | 20080423 |
Complexity: | 360 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 286.08412354 |
Formal Charge: | 0 |
Heavy Atom Count: | 21 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 286.08412354 |
Rotatable Bond Count: | 6 |
Topological Polar Surface Area: | 83.8 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.5 |
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