methyl 3-chloro-4-methylbenzoate

C9H9ClO2 — CID 2801405

IUPACmethyl 3-chloro-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C9H9ClO2/c1-6-3-4-7(5-8(6)10)9(11)12-2/h3-5H,1-2H3
InChIKeyKTFQDZCNPGFKAH-UHFFFAOYSA-N
MW184.62 g/mol
LogP2.44
Rot. Bonds1

About methyl 3-chloro-4-methylbenzoate

methyl 3-chloro-4-methylbenzoate (PubChem CID 2801405) has the molecular formula C9H9ClO2 and a molecular weight of 184.62 g/mol. Its IUPAC name is methyl 3-chloro-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-methylbenzoate
PubChem CID2801405
Molecular FormulaC9H9ClO2
Molecular Weight184.62 g/mol
Exact Mass184.03
IUPAC Namemethyl 3-chloro-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C9H9ClO2/c1-6-3-4-7(5-8(6)10)9(11)12-2/h3-5H,1-2H3
InChIKeyKTFQDZCNPGFKAH-UHFFFAOYSA-N
XLogP2.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.62
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-methylbenzoate?
The IUPAC name of methyl 3-chloro-4-methylbenzoate (CID 2801405) is methyl 3-chloro-4-methylbenzoate.
What is the SMILES notation for methyl 3-chloro-4-methylbenzoate?
The canonical SMILES for methyl 3-chloro-4-methylbenzoate is COC(=O)c1ccc(C)c(Cl)c1.
What is the InChIKey of methyl 3-chloro-4-methylbenzoate?
The InChIKey is KTFQDZCNPGFKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO2/c1-6-3-4-7(5-8(6)10)9(11)12-2/h3-5H,1-2H3.
What are the key properties of methyl 3-chloro-4-methylbenzoate?
methyl 3-chloro-4-methylbenzoate has a molecular weight of 184.62 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-methylbenzoate is sourced from PubChem (CID 2801405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).