3-[(3,5-Dimethylisoxazol-4-yl)methoxy]benzoic acid - CAS 315692-86-5
Catalog: |
BB066963 |
Product Name: |
3-[(3,5-Dimethylisoxazol-4-yl)methoxy]benzoic acid |
CAS: |
315692-86-5 |
Synonyms: |
3-[(3,5-dimethylisoxazol-4-yl)methoxy]benzoic acid; 3-(3,5-Dimethyl-isoxazol-4-ylmethoxy)-benzoic acid; 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid; 3-((3,5-dimethylisoxazol-4-yl)methoxy)benzoic acid; 3-[(dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid |
IUPAC Name: | 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid |
Description: | 3-[(3,5-Dimethylisoxazol-4-yl)methoxy]benzoic acid |
Molecular Weight: | 247.25 |
Molecular Formula: | C13H13NO4 |
Canonical SMILES: | CC1=C(C(=NO1)C)COC2=CC=CC(=C2)C(=O)O |
InChI: | InChI=1S/C13H13NO4/c1-8-12(9(2)18-14-8)7-17-11-5-3-4-10(6-11)13(15)16/h3-6H,7H2,1-2H3,(H,15,16) |
InChI Key: | NSODFQJPVJFTLK-UHFFFAOYSA-N |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
Complexity: | 297 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 247.0844579 |
Formal Charge: | 0 |
Heavy Atom Count: | 18 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 247.0844579 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 72.6Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.2 |
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