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

C9H11ClO — CID 11052087

IUPAC1-(chloromethyl)-4-methoxy-2-methylbenzene
SMILESCOc1ccc(CCl)c(C)c1
InChIInChI=1S/C9H11ClO/c1-7-5-9(11-2)4-3-8(7)6-10/h3-5H,6H2,1-2H3
InChIKeyAQMNBXSAFVAZNH-UHFFFAOYSA-N
MW170.64 g/mol
LogP2.74
Rot. Bonds2

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

1-(chloromethyl)-4-methoxy-2-methylbenzene (PubChem CID 11052087) has the molecular formula C9H11ClO and a molecular weight of 170.64 g/mol. Its IUPAC name is 1-(chloromethyl)-4-methoxy-2-methylbenzene.

Molecular Properties

Compound Name1-(chloromethyl)-4-methoxy-2-methylbenzene
PubChem CID11052087
Molecular FormulaC9H11ClO
Molecular Weight170.64 g/mol
Exact Mass170.05
IUPAC Name1-(chloromethyl)-4-methoxy-2-methylbenzene
SMILESCOc1ccc(CCl)c(C)c1
InChIInChI=1S/C9H11ClO/c1-7-5-9(11-2)4-3-8(7)6-10/h3-5H,6H2,1-2H3
InChIKeyAQMNBXSAFVAZNH-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 1-(chloromethyl)-4-methoxy-2-methylbenzene?
The IUPAC name of 1-(chloromethyl)-4-methoxy-2-methylbenzene (CID 11052087) is 1-(chloromethyl)-4-methoxy-2-methylbenzene.
What is the SMILES notation for 1-(chloromethyl)-4-methoxy-2-methylbenzene?
The canonical SMILES for 1-(chloromethyl)-4-methoxy-2-methylbenzene is COc1ccc(CCl)c(C)c1.
What is the InChIKey of 1-(chloromethyl)-4-methoxy-2-methylbenzene?
The InChIKey is AQMNBXSAFVAZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO/c1-7-5-9(11-2)4-3-8(7)6-10/h3-5H,6H2,1-2H3.
What are the key properties of 1-(chloromethyl)-4-methoxy-2-methylbenzene?
1-(chloromethyl)-4-methoxy-2-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 1-(chloromethyl)-4-methoxy-2-methylbenzene is sourced from PubChem (CID 11052087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).