1-chloro-5-(chloromethyl)-2,4-dimethoxybenzene

C9H10Cl2O2 — CID 82645011

IUPAC1-chloro-5-(chloromethyl)-2,4-dimethoxybenzene
SMILESCOc1cc(OC)c(CCl)cc1Cl
InChIInChI=1S/C9H10Cl2O2/c1-12-8-4-9(13-2)7(11)3-6(8)5-10/h3-4H,5H2,1-2H3
InChIKeyAQRLLLWUOWDOSD-UHFFFAOYSA-N
MW221.08 g/mol
LogP3.10
Rot. Bonds3

About 1-chloro-5-(chloromethyl)-2,4-dimethoxybenzene

1-chloro-5-(chloromethyl)-2,4-dimethoxybenzene (PubChem CID 82645011) has the molecular formula C9H10Cl2O2 and a molecular weight of 221.08 g/mol. Its IUPAC name is 1-chloro-5-(chloromethyl)-2,4-dimethoxybenzene.

Molecular Properties

Compound Name1-chloro-5-(chloromethyl)-2,4-dimethoxybenzene
PubChem CID82645011
Molecular FormulaC9H10Cl2O2
Molecular Weight221.08 g/mol
Exact Mass220.01
IUPAC Name1-chloro-5-(chloromethyl)-2,4-dimethoxybenzene
SMILESCOc1cc(OC)c(CCl)cc1Cl
InChIInChI=1S/C9H10Cl2O2/c1-12-8-4-9(13-2)7(11)3-6(8)5-10/h3-4H,5H2,1-2H3
InChIKeyAQRLLLWUOWDOSD-UHFFFAOYSA-N
XLogP3.10
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.08
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)-4-methoxy-2-methylbenzene
CID 82470034
1-chloro-5-(chloromethyl)-2-methoxy-4-(trifluoromethyl)benzene
CID 171007479
1-chloro-4-ethyl-2,5-dimethoxybenzene
CID 71132798
CID 88950552
CID 88950552
1-(4-chloro-2,5-dimethoxyphenyl)-N-methoxymethanamine
CID 117335514
1-chloro-2,4-dimethoxy-5-(2-methylbut-3-ynyl)benzene
CID 83943337
1-chloro-5-hex-3-ynyl-2,4-dimethoxybenzene
CID 83943340
1-chloro-2,4-dimethoxy-5-(2-methylbut-3-enyl)benzene
CID 83943354
4-(5-chloro-2,4-dimethoxyphenyl)butane-1,2-diol
CID 83943367
2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]oxirane
CID 83943345
5-chloro-4-(chloromethyl)-2-methoxyphenol
CID 131191143

Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-(chloromethyl)-2,4-dimethoxybenzene?
The IUPAC name of 1-chloro-5-(chloromethyl)-2,4-dimethoxybenzene (CID 82645011) is 1-chloro-5-(chloromethyl)-2,4-dimethoxybenzene.
What is the SMILES notation for 1-chloro-5-(chloromethyl)-2,4-dimethoxybenzene?
The canonical SMILES for 1-chloro-5-(chloromethyl)-2,4-dimethoxybenzene is COc1cc(OC)c(CCl)cc1Cl.
What is the InChIKey of 1-chloro-5-(chloromethyl)-2,4-dimethoxybenzene?
The InChIKey is AQRLLLWUOWDOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2O2/c1-12-8-4-9(13-2)7(11)3-6(8)5-10/h3-4H,5H2,1-2H3.
What are the key properties of 1-chloro-5-(chloromethyl)-2,4-dimethoxybenzene?
1-chloro-5-(chloromethyl)-2,4-dimethoxybenzene has a molecular weight of 221.08 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-(chloromethyl)-2,4-dimethoxybenzene is sourced from PubChem (CID 82645011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).