2-Phenoxyaniline - CAS 2688-84-8
Catalog: |
BB019392 |
Product Name: |
2-Phenoxyaniline |
CAS: |
2688-84-8 |
Synonyms: |
2-phenoxyaniline |
IUPAC Name: | 2-phenoxyaniline |
Description: | An impurity of Nimesulide, which is a selective COX-2 inhibitor. |
Molecular Weight: | 185.22 |
Molecular Formula: | C12H11NO |
Canonical SMILES: | C1=CC=C(C=C1)OC2=CC=CC=C2N |
InChI: | InChI=1S/C12H11NO/c13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9H,13H2 |
InChI Key: | NMFFUUFPJJOWHK-UHFFFAOYSA-N |
Boiling Point: | 170 ℃ (18 mmHg) |
Melting Point: | 43-47 ℃ |
Purity: | 99 % |
Appearance: | Light brown solid |
MDL: | MFCD00035765 |
LogP: | 3.64230 |
GHS Hazard Statement: | H302 (97.92%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
23006966 | 20120801 | Identification of novel small-molecule inhibitors of glioblastoma cell growth and invasion by high-throughput screening | Bioscience trends |
21863081 | 20110101 | Phenoxybenzamine hydrochloride | Report on carcinogens : carcinogen profiles |
20846436 | 20100916 | Evaluation of phenoxybenzamine in the CFA model of pain following gene expression studies and connectivity mapping | Molecular pain |
20654282 | 20100726 | [Pheochromocytoma presenting as ischaemic gangrene of lower limbs] | Ugeskrift for laeger |
21579180 | 20100421 | 1-[(E)-(2-Phenoxy-anilino)methyl-ene]naphthalen-2(1H)-one | Acta crystallographica. Section E, Structure reports online |
Complexity: | 166 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 185.084063974 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 185.084063974 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 35.2 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.5 |
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