CAS
72416-87-6 Purity
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72416-87-6 Purity
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Specification
The molecular formula is C9H11Cl.
The molecular weight is 154.63 g/mol.
The IUPAC name is 2-(chloromethyl)-1,4-dimethylbenzene.
The InChI is InChI=1S/C9H11Cl/c1-7-3-4-8(2)9(5-7)6-10/h3-5H,6H2,1-2H3.
The InChIKey is PECXPZGFZFGDRD-UHFFFAOYSA-N.
The canonical SMILES is CC1=CC(=C(C=C1)C)CCl.
The CAS number is 824-45-3.
The XLogP3-AA value is 3.
It has 1 rotatable bond.
Yes, it is a canonicalized compound.