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

C9H10Cl2O — CID 82470035

IUPAC1-chloro-5-(chloromethyl)-2-methoxy-4-methylbenzene
SMILESCOc1cc(C)c(CCl)cc1Cl
InChIInChI=1S/C9H10Cl2O/c1-6-3-9(12-2)8(11)4-7(6)5-10/h3-4H,5H2,1-2H3
InChIKeyGEKLTFYMZCQWIF-UHFFFAOYSA-N
MW205.08 g/mol
LogP3.40
Rot. Bonds2

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

1-chloro-5-(chloromethyl)-2-methoxy-4-methylbenzene (PubChem CID 82470035) has the molecular formula C9H10Cl2O and a molecular weight of 205.08 g/mol. Its IUPAC name is 1-chloro-5-(chloromethyl)-2-methoxy-4-methylbenzene.

Molecular Properties

Compound Name1-chloro-5-(chloromethyl)-2-methoxy-4-methylbenzene
PubChem CID82470035
Molecular FormulaC9H10Cl2O
Molecular Weight205.08 g/mol
Exact Mass204.01
IUPAC Name1-chloro-5-(chloromethyl)-2-methoxy-4-methylbenzene
SMILESCOc1cc(C)c(CCl)cc1Cl
InChIInChI=1S/C9H10Cl2O/c1-6-3-9(12-2)8(11)4-7(6)5-10/h3-4H,5H2,1-2H3
InChIKeyGEKLTFYMZCQWIF-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)-4-methoxy-2-methylbenzene
CID 82470034
1-chloro-5-(chloromethyl)-2,4-dimethoxybenzene
CID 82645011
(5-chloro-4-methoxy-2-methylphenyl)methanamine
CID 82281020
1-(5-chloro-4-methoxy-2-methylphenyl)-N,N-dimethylmethanamine
CID 70849706
1-chloro-2-methoxy-4-methyl-5-(2,2,2-trifluoroethyl)benzene
CID 116932143
3-(5-chloro-4-methoxy-2-methylphenyl)propan-1-amine
CID 82284469
2-(5-chloro-4-methoxy-2-methylphenyl)-N-(chloromethyl)-N-methylethanamine
CID 115263511
N'-[(5-chloro-4-methoxy-2-methylphenyl)methyl]-N-methylmethanediamine
CID 89373836
1-chloro-5-(chloromethyl)-2-methoxy-4-(trifluoromethyl)benzene
CID 171007479
methyl 3-(5-chloro-4-methoxy-2-methylphenyl)propanoate
CID 116927426
3-[(5-chloro-4-methoxy-2-methylphenyl)methyl]azetidine
CID 82287742
[2-(5-chloro-4-methoxy-2-methylphenyl)ethyl-methylamino]methanethiol
CID 115228412

Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-(chloromethyl)-2-methoxy-4-methylbenzene?
The IUPAC name of 1-chloro-5-(chloromethyl)-2-methoxy-4-methylbenzene (CID 82470035) is 1-chloro-5-(chloromethyl)-2-methoxy-4-methylbenzene.
What is the SMILES notation for 1-chloro-5-(chloromethyl)-2-methoxy-4-methylbenzene?
The canonical SMILES for 1-chloro-5-(chloromethyl)-2-methoxy-4-methylbenzene is COc1cc(C)c(CCl)cc1Cl.
What is the InChIKey of 1-chloro-5-(chloromethyl)-2-methoxy-4-methylbenzene?
The InChIKey is GEKLTFYMZCQWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2O/c1-6-3-9(12-2)8(11)4-7(6)5-10/h3-4H,5H2,1-2H3.
What are the key properties of 1-chloro-5-(chloromethyl)-2-methoxy-4-methylbenzene?
1-chloro-5-(chloromethyl)-2-methoxy-4-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)-2-methoxy-4-methylbenzene is sourced from PubChem (CID 82470035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).