CAS
1260150-04-6 Purity
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1260150-04-6 Purity
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The molecular formula is C9H13BO4.
The molecular weight is 196.01 g/mol.
The IUPAC name is [4-(methoxymethoxy)-2-methylphenyl]boronic acid.
The canonical SMILES representation is B(C1=C(C=C(C=C1)OCOC)C)(O)O.
The InChI key is CLCGIQQHHJUZFU-UHFFFAOYSA-N.
There are 2 hydrogen bond donor counts.
There are 4 hydrogen bond acceptor counts.
The topological polar surface area is 58.9 Ų.
There are 4 rotatable bond counts.
Yes, the compound is canonicalized.