methyl 2-[2-(chloromethyl)-4,5-dimethylphenyl]acetate

C12H15ClO2 — CID 171020528

IUPACmethyl 2-[2-(chloromethyl)-4,5-dimethylphenyl]acetate
SMILESCOC(=O)Cc1cc(C)c(C)cc1CCl
InChIInChI=1S/C12H15ClO2/c1-8-4-10(6-12(14)15-3)11(7-13)5-9(8)2/h4-5H,6-7H2,1-3H3
InChIKeyOFCDIFZHWZJSQN-UHFFFAOYSA-N
MW226.70 g/mol
LogP2.76
Rot. Bonds3

About methyl 2-[2-(chloromethyl)-4,5-dimethylphenyl]acetate

methyl 2-[2-(chloromethyl)-4,5-dimethylphenyl]acetate (PubChem CID 171020528) has the molecular formula C12H15ClO2 and a molecular weight of 226.70 g/mol. Its IUPAC name is methyl 2-[2-(chloromethyl)-4,5-dimethylphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(chloromethyl)-4,5-dimethylphenyl]acetate
PubChem CID171020528
Molecular FormulaC12H15ClO2
Molecular Weight226.70 g/mol
Exact Mass226.08
IUPAC Namemethyl 2-[2-(chloromethyl)-4,5-dimethylphenyl]acetate
SMILESCOC(=O)Cc1cc(C)c(C)cc1CCl
InChIInChI=1S/C12H15ClO2/c1-8-4-10(6-12(14)15-3)11(7-13)5-9(8)2/h4-5H,6-7H2,1-3H3
InChIKeyOFCDIFZHWZJSQN-UHFFFAOYSA-N
XLogP2.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.70
LogP ≤ 52.76
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

methyl 2-[2-(chloromethyl)-5-methoxy-4-methylphenyl]acetate
CID 171022993
methyl 2-[5-chloro-2-(chloromethyl)-4-methylphenyl]acetate
CID 171016020
methyl 2-[2-(chloromethyl)-4,5-difluorophenyl]acetate
CID 171019400
methyl 2-[5-(chloromethyl)-2-methoxy-4-methylphenyl]acetate
CID 171023050
methyl 2-[2-(bromomethyl)-4,5-dimethylphenyl]acetate
CID 171017296
ethyl 2-[2-(chloromethyl)-5-methoxy-4-methylphenyl]acetate
CID 171023725
methyl 2-[4-(chloromethyl)-5-cyano-2-methylphenyl]acetate
CID 131372818
methyl 2-[4-(chloromethyl)-5-(difluoromethoxy)-2-methylphenyl]acetate
CID 171020112
methyl 2-[5-(chloromethyl)-4-cyano-2-methylphenyl]acetate
CID 131372810
methyl 2-[2-(chloromethyl)-5-cyano-4-fluorophenyl]acetate
CID 131413132
methyl 2-[3-(chloromethyl)-2-cyano-5-fluorophenyl]acetate
CID 131413127
methyl 2-[4-(bromomethyl)-2-chloro-5-methylphenyl]acetate
CID 171014254

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(chloromethyl)-4,5-dimethylphenyl]acetate?
The IUPAC name of methyl 2-[2-(chloromethyl)-4,5-dimethylphenyl]acetate (CID 171020528) is methyl 2-[2-(chloromethyl)-4,5-dimethylphenyl]acetate.
What is the SMILES notation for methyl 2-[2-(chloromethyl)-4,5-dimethylphenyl]acetate?
The canonical SMILES for methyl 2-[2-(chloromethyl)-4,5-dimethylphenyl]acetate is COC(=O)Cc1cc(C)c(C)cc1CCl.
What is the InChIKey of methyl 2-[2-(chloromethyl)-4,5-dimethylphenyl]acetate?
The InChIKey is OFCDIFZHWZJSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2/c1-8-4-10(6-12(14)15-3)11(7-13)5-9(8)2/h4-5H,6-7H2,1-3H3.
What are the key properties of methyl 2-[2-(chloromethyl)-4,5-dimethylphenyl]acetate?
methyl 2-[2-(chloromethyl)-4,5-dimethylphenyl]acetate has a molecular weight of 226.70 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(chloromethyl)-4,5-dimethylphenyl]acetate is sourced from PubChem (CID 171020528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).