2-Toluenesulfonyloxytropone - CAS 38768-08-0
Catalog: |
BB054096 |
Product Name: |
2-Toluenesulfonyloxytropone |
CAS: |
38768-08-0 |
Synonyms: |
2-Tosyloxytropone; Tropolone Tosylate; 7-oxocyclohepta-1,3,5-trien-1-yl 4-methylbenzene-1-sulfonate |
IUPAC Name: | (7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate |
Molecular Weight: | 276.31 |
Molecular Formula: | C14H12O4S |
Canonical SMILES: | CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=CC=CC2=O |
InChI: | InChI=1S/C14H12O4S/c1-11-7-9-12(10-8-11)19(16,17)18-14-6-4-2-3-5-13(14)15/h2-10H,1H3 |
InChI Key: | AWUMFQREGHLKJB-UHFFFAOYSA-N |
Melting Point: | 160°C |
Appearance: | White to Light Grey Crystalline |
GHS Hazard Statement: | H314 (97.44%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]; H317 (97.44%): May cause an allergic skin reaction [Warning Sensitization, Skin]; H334 (97.44%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory] |
Precautionary Statement: | P260, P261, P264, P272, P280, P284, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P333+P313, P342+P316, P362+P364, P363, P405, and P501 |
Signal Word: | Danger |
Complexity: | 526 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 276.04563003 |
Formal Charge: | 0 |
Heavy Atom Count: | 19 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 276.04563003 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 68.8 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.3 |
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