1-chloro-5-(chloromethyl)-4-methoxy-2-methylbenzene

C9H10Cl2O — CID 82470034

IUPAC1-chloro-5-(chloromethyl)-4-methoxy-2-methylbenzene
SMILESCOc1cc(C)c(Cl)cc1CCl
InChIInChI=1S/C9H10Cl2O/c1-6-3-9(12-2)7(5-10)4-8(6)11/h3-4H,5H2,1-2H3
InChIKeyDXCGSDDTXQLDOI-UHFFFAOYSA-N
MW205.08 g/mol
LogP3.40
Rot. Bonds2

About 1-chloro-5-(chloromethyl)-4-methoxy-2-methylbenzene

1-chloro-5-(chloromethyl)-4-methoxy-2-methylbenzene (PubChem CID 82470034) has the molecular formula C9H10Cl2O and a molecular weight of 205.08 g/mol. Its IUPAC name is 1-chloro-5-(chloromethyl)-4-methoxy-2-methylbenzene.

Molecular Properties

Compound Name1-chloro-5-(chloromethyl)-4-methoxy-2-methylbenzene
PubChem CID82470034
Molecular FormulaC9H10Cl2O
Molecular Weight205.08 g/mol
Exact Mass204.01
IUPAC Name1-chloro-5-(chloromethyl)-4-methoxy-2-methylbenzene
SMILESCOc1cc(C)c(Cl)cc1CCl
InChIInChI=1S/C9H10Cl2O/c1-6-3-9(12-2)7(5-10)4-8(6)11/h3-4H,5H2,1-2H3
InChIKeyDXCGSDDTXQLDOI-UHFFFAOYSA-N
XLogP3.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.08
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-5-(chloromethyl)-2-methoxy-4-methylbenzene
CID 82470035
1-chloro-5-(chloromethyl)-2,4-dimethoxybenzene
CID 82645011
1-(5-chloro-2-methoxy-4-methylphenyl)-N-(chloromethyl)methanamine
CID 115263017
1-(5-chloro-2-methoxy-4-methylphenyl)propan-2-ol
CID 117306080
[(5-chloro-2-methoxy-4-methylphenyl)methylamino]methanethiol
CID 115227920
5-(5-chloro-2-methoxy-4-methylphenyl)pentan-1-ol
CID 98015509
2-[(5-chloro-2-methoxy-4-methylphenyl)methylamino]ethanethiol
CID 115223946
1-(6-bromohexyl)-5-chloro-2-methoxy-4-methylbenzene
CID 18921839
4-(5-chloro-2-methoxy-4-methylphenyl)butan-2-amine
CID 82473812
4-(5-chloro-2-methoxy-4-methylphenyl)-2-methylbutan-2-amine
CID 82477650
[2-(5-chloro-2-methoxy-4-methylphenyl)ethylamino]methanethiol
CID 115228245
3-[(5-chloro-2-methoxy-4-methylphenyl)methyl]cyclobutan-1-amine
CID 116926457

Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-(chloromethyl)-4-methoxy-2-methylbenzene?
The IUPAC name of 1-chloro-5-(chloromethyl)-4-methoxy-2-methylbenzene (CID 82470034) is 1-chloro-5-(chloromethyl)-4-methoxy-2-methylbenzene.
What is the SMILES notation for 1-chloro-5-(chloromethyl)-4-methoxy-2-methylbenzene?
The canonical SMILES for 1-chloro-5-(chloromethyl)-4-methoxy-2-methylbenzene is COc1cc(C)c(Cl)cc1CCl.
What is the InChIKey of 1-chloro-5-(chloromethyl)-4-methoxy-2-methylbenzene?
The InChIKey is DXCGSDDTXQLDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2O/c1-6-3-9(12-2)7(5-10)4-8(6)11/h3-4H,5H2,1-2H3.
What are the key properties of 1-chloro-5-(chloromethyl)-4-methoxy-2-methylbenzene?
1-chloro-5-(chloromethyl)-4-methoxy-2-methylbenzene has a molecular weight of 205.08 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-(chloromethyl)-4-methoxy-2-methylbenzene is sourced from PubChem (CID 82470034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).