CAS
1035555-63-5 Purity
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1035555-63-5 Purity
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Specification
The molecular formula is C9H11BrO3.
The molecular weight is 247.09 g/mol.
The IUPAC name is 1-bromo-2,3,4-trimethoxybenzene.
The InChI is InChI=1S/C9H11BrO3/c1-11-7-5-4-6(10)8(12-2)9(7)13-3/h4-5H,1-3H3.
The InChIKey is HKCQJLVIFMFOTG-UHFFFAOYSA-N.
The Canonical SMILES is COC1=C(C(=C(C=C1)Br)OC)OC.
The CAS number is 10385-36-1.
The XLogP3-AA value is 2.5.
There are 3 hydrogen bond acceptor counts.
Yes, the compound is canonicalized.