2-(chloromethyl)-1-methoxy-4-methylbenzene

C9H11ClO — CID 4962401

IUPAC2-(chloromethyl)-1-methoxy-4-methylbenzene
SMILESCOc1ccc(C)cc1CCl
InChIInChI=1S/C9H11ClO/c1-7-3-4-9(11-2)8(5-7)6-10/h3-5H,6H2,1-2H3
InChIKeyFTWAMZVALPAXGP-UHFFFAOYSA-N
MW170.64 g/mol
LogP2.74
Rot. Bonds2

About 2-(chloromethyl)-1-methoxy-4-methylbenzene

2-(chloromethyl)-1-methoxy-4-methylbenzene (PubChem CID 4962401) has the molecular formula C9H11ClO and a molecular weight of 170.64 g/mol. Its IUPAC name is 2-(chloromethyl)-1-methoxy-4-methylbenzene.

Molecular Properties

Compound Name2-(chloromethyl)-1-methoxy-4-methylbenzene
PubChem CID4962401
Molecular FormulaC9H11ClO
Molecular Weight170.64 g/mol
Exact Mass170.05
IUPAC Name2-(chloromethyl)-1-methoxy-4-methylbenzene
SMILESCOc1ccc(C)cc1CCl
InChIInChI=1S/C9H11ClO/c1-7-3-4-9(11-2)8(5-7)6-10/h3-5H,6H2,1-2H3
InChIKeyFTWAMZVALPAXGP-UHFFFAOYSA-N
XLogP2.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.64
LogP ≤ 52.74
H-Bond Donors ≤ 50
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-(chloromethyl)-1-methoxy-4-methylbenzene?
The IUPAC name of 2-(chloromethyl)-1-methoxy-4-methylbenzene (CID 4962401) is 2-(chloromethyl)-1-methoxy-4-methylbenzene.
What is the SMILES notation for 2-(chloromethyl)-1-methoxy-4-methylbenzene?
The canonical SMILES for 2-(chloromethyl)-1-methoxy-4-methylbenzene is COc1ccc(C)cc1CCl.
What is the InChIKey of 2-(chloromethyl)-1-methoxy-4-methylbenzene?
The InChIKey is FTWAMZVALPAXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO/c1-7-3-4-9(11-2)8(5-7)6-10/h3-5H,6H2,1-2H3.
What are the key properties of 2-(chloromethyl)-1-methoxy-4-methylbenzene?
2-(chloromethyl)-1-methoxy-4-methylbenzene has a molecular weight of 170.64 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-methoxy-4-methylbenzene is sourced from PubChem (CID 4962401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).