2-[2-(chloromethyl)-3-methylphenyl]propan-2-ol

C11H15ClO — CID 57235930

IUPAC2-[2-(chloromethyl)-3-methylphenyl]propan-2-ol
SMILESCc1cccc(C(C)(C)O)c1CCl
InChIInChI=1S/C11H15ClO/c1-8-5-4-6-10(9(8)7-12)11(2,3)13/h4-6,13H,7H2,1-3H3
InChIKeyMZNANLGCKSURSZ-UHFFFAOYSA-N
MW198.69 g/mol
LogP2.96
Rot. Bonds2

About 2-[2-(chloromethyl)-3-methylphenyl]propan-2-ol

2-[2-(chloromethyl)-3-methylphenyl]propan-2-ol (PubChem CID 57235930) has the molecular formula C11H15ClO and a molecular weight of 198.69 g/mol. Its IUPAC name is 2-[2-(chloromethyl)-3-methylphenyl]propan-2-ol.

Molecular Properties

Compound Name2-[2-(chloromethyl)-3-methylphenyl]propan-2-ol
PubChem CID57235930
Molecular FormulaC11H15ClO
Molecular Weight198.69 g/mol
Exact Mass198.08
IUPAC Name2-[2-(chloromethyl)-3-methylphenyl]propan-2-ol
SMILESCc1cccc(C(C)(C)O)c1CCl
InChIInChI=1S/C11H15ClO/c1-8-5-4-6-10(9(8)7-12)11(2,3)13/h4-6,13H,7H2,1-3H3
InChIKeyMZNANLGCKSURSZ-UHFFFAOYSA-N
XLogP2.96
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.69
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)-3-methylphenyl]propan-2-ol?
The IUPAC name of 2-[2-(chloromethyl)-3-methylphenyl]propan-2-ol (CID 57235930) is 2-[2-(chloromethyl)-3-methylphenyl]propan-2-ol.
What is the SMILES notation for 2-[2-(chloromethyl)-3-methylphenyl]propan-2-ol?
The canonical SMILES for 2-[2-(chloromethyl)-3-methylphenyl]propan-2-ol is Cc1cccc(C(C)(C)O)c1CCl.
What is the InChIKey of 2-[2-(chloromethyl)-3-methylphenyl]propan-2-ol?
The InChIKey is MZNANLGCKSURSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClO/c1-8-5-4-6-10(9(8)7-12)11(2,3)13/h4-6,13H,7H2,1-3H3.
What are the key properties of 2-[2-(chloromethyl)-3-methylphenyl]propan-2-ol?
2-[2-(chloromethyl)-3-methylphenyl]propan-2-ol has a molecular weight of 198.69 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(chloromethyl)-3-methylphenyl]propan-2-ol is sourced from PubChem (CID 57235930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).