methyl 2-[2-chloro-4-(chloromethyl)-6-methylphenyl]acetate

C11H12Cl2O2 — CID 171015797

IUPACmethyl 2-[2-chloro-4-(chloromethyl)-6-methylphenyl]acetate
SMILESCOC(=O)Cc1c(C)cc(CCl)cc1Cl
InChIInChI=1S/C11H12Cl2O2/c1-7-3-8(6-12)4-10(13)9(7)5-11(14)15-2/h3-4H,5-6H2,1-2H3
InChIKeyPJXJJHHMZGUOEM-UHFFFAOYSA-N
MW247.12 g/mol
LogP3.10
Rot. Bonds3

About methyl 2-[2-chloro-4-(chloromethyl)-6-methylphenyl]acetate

methyl 2-[2-chloro-4-(chloromethyl)-6-methylphenyl]acetate (PubChem CID 171015797) has the molecular formula C11H12Cl2O2 and a molecular weight of 247.12 g/mol. Its IUPAC name is methyl 2-[2-chloro-4-(chloromethyl)-6-methylphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-chloro-4-(chloromethyl)-6-methylphenyl]acetate
PubChem CID171015797
Molecular FormulaC11H12Cl2O2
Molecular Weight247.12 g/mol
Exact Mass246.02
IUPAC Namemethyl 2-[2-chloro-4-(chloromethyl)-6-methylphenyl]acetate
SMILESCOC(=O)Cc1c(C)cc(CCl)cc1Cl
InChIInChI=1S/C11H12Cl2O2/c1-7-3-8(6-12)4-10(13)9(7)5-11(14)15-2/h3-4H,5-6H2,1-2H3
InChIKeyPJXJJHHMZGUOEM-UHFFFAOYSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.12
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

methyl 2-(2-chloro-4-formyl-6-methylphenyl)acetate
CID 171021659
methyl 2-[4-(bromomethyl)-2,6-dichlorophenyl]acetate
CID 59419500
methyl 2-(3,5-dichloro-4-methylphenyl)acetate
CID 121228410
methyl 2-[5-chloro-2-(chloromethyl)-4-methylphenyl]acetate
CID 171016020
2-[4-(chloromethyl)-2,6-dimethylphenyl]acetic acid
CID 171022213
ethyl 2-[4-(chloromethyl)-2-fluoro-6-methylphenyl]acetate
CID 171020315
methyl 2-[2-(chloromethyl)-4,5-dimethylphenyl]acetate
CID 171020528
methyl 2-(5-chloro-2-methoxy-3,6-dimethylphenyl)acetate
CID 82552401
methyl 2-(2-amino-4,6-dichlorophenyl)acetate
CID 131482461
methyl 2-(2-hydroxy-4,6-dimethylphenyl)acetate
CID 131029302
methyl 2-(2-chloro-6-ethyl-4-iodophenyl)acetate
CID 86229799
methyl 2-(2-bromo-3-chloro-6-methylphenyl)acetate
CID 171011025

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-chloro-4-(chloromethyl)-6-methylphenyl]acetate?
The IUPAC name of methyl 2-[2-chloro-4-(chloromethyl)-6-methylphenyl]acetate (CID 171015797) is methyl 2-[2-chloro-4-(chloromethyl)-6-methylphenyl]acetate.
What is the SMILES notation for methyl 2-[2-chloro-4-(chloromethyl)-6-methylphenyl]acetate?
The canonical SMILES for methyl 2-[2-chloro-4-(chloromethyl)-6-methylphenyl]acetate is COC(=O)Cc1c(C)cc(CCl)cc1Cl.
What is the InChIKey of methyl 2-[2-chloro-4-(chloromethyl)-6-methylphenyl]acetate?
The InChIKey is PJXJJHHMZGUOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2O2/c1-7-3-8(6-12)4-10(13)9(7)5-11(14)15-2/h3-4H,5-6H2,1-2H3.
What are the key properties of methyl 2-[2-chloro-4-(chloromethyl)-6-methylphenyl]acetate?
methyl 2-[2-chloro-4-(chloromethyl)-6-methylphenyl]acetate has a molecular weight of 247.12 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 methyl 2-[2-chloro-4-(chloromethyl)-6-methylphenyl]acetate is sourced from PubChem (CID 171015797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).