2-chloro-1-(chloromethyl)-4-methoxybenzene

C8H8Cl2O — CID 14771757

IUPAC2-chloro-1-(chloromethyl)-4-methoxybenzene
SMILESCOc1ccc(CCl)c(Cl)c1
InChIInChI=1S/C8H8Cl2O/c1-11-7-3-2-6(5-9)8(10)4-7/h2-4H,5H2,1H3
InChIKeyVCCMJKRDVTXQQC-UHFFFAOYSA-N
MW191.06 g/mol
LogP3.09
Rot. Bonds2

About 2-chloro-1-(chloromethyl)-4-methoxybenzene

2-chloro-1-(chloromethyl)-4-methoxybenzene (PubChem CID 14771757) has the molecular formula C8H8Cl2O and a molecular weight of 191.06 g/mol. Its IUPAC name is 2-chloro-1-(chloromethyl)-4-methoxybenzene.

Molecular Properties

Compound Name2-chloro-1-(chloromethyl)-4-methoxybenzene
PubChem CID14771757
Molecular FormulaC8H8Cl2O
Molecular Weight191.06 g/mol
Exact Mass190.00
IUPAC Name2-chloro-1-(chloromethyl)-4-methoxybenzene
SMILESCOc1ccc(CCl)c(Cl)c1
InChIInChI=1S/C8H8Cl2O/c1-11-7-3-2-6(5-9)8(10)4-7/h2-4H,5H2,1H3
InChIKeyVCCMJKRDVTXQQC-UHFFFAOYSA-N
XLogP3.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.06
LogP ≤ 53.09
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-chloro-1-(chloromethyl)-4-methoxybenzene?
The IUPAC name of 2-chloro-1-(chloromethyl)-4-methoxybenzene (CID 14771757) is 2-chloro-1-(chloromethyl)-4-methoxybenzene.
What is the SMILES notation for 2-chloro-1-(chloromethyl)-4-methoxybenzene?
The canonical SMILES for 2-chloro-1-(chloromethyl)-4-methoxybenzene is COc1ccc(CCl)c(Cl)c1.
What is the InChIKey of 2-chloro-1-(chloromethyl)-4-methoxybenzene?
The InChIKey is VCCMJKRDVTXQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2O/c1-11-7-3-2-6(5-9)8(10)4-7/h2-4H,5H2,1H3.
What are the key properties of 2-chloro-1-(chloromethyl)-4-methoxybenzene?
2-chloro-1-(chloromethyl)-4-methoxybenzene has a molecular weight of 191.06 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(chloromethyl)-4-methoxybenzene is sourced from PubChem (CID 14771757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).