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- Substance Detail CAS Registry Number 110764-79-9 H335, H331, H319, H315, H311, H301+H311+H331, H301 Key Physical Properties Value Condition Molecular Weight 760.81 - pKa (Predicted) 9.39±0.10 Most Acidic Temp: 25 °C Other Names and Identifiers Canonical SMILES N#CCCOP (OC1C (OC (N2C = CC (= O) NC2 = O) C1OC) COC (C = 3C = CC3) (C4 = CC = CC = C (OC) C = C4) C5 = CC = C (OC) C = C5) N (C (C) C (C) C (C) C) N (C) C (C) C (C) C (C) C (C) C) C (oc [c @@ h] 1 [c @@ h] (op (n (c (c) c) c (c) c) c) occc#n) [c @@ h] (oc) [c @@ h] (o1) n2c (= o) nc (= o) c = c = c2) (C3 = CC = C (c) C = C3) (C3) (C3)
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