chloro 3,4-dimethylbenzoate

C9H9ClO2 — CID 174727966

IUPACchloro 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCl)cc1C
InChIInChI=1S/C9H9ClO2/c1-6-3-4-8(5-7(6)2)9(11)12-10/h3-5H,1-2H3
InChIKeyYCPOLCPIRMQUJB-UHFFFAOYSA-N
MW184.62 g/mol
LogP2.61
Rot. Bonds1

About chloro 3,4-dimethylbenzoate

chloro 3,4-dimethylbenzoate (PubChem CID 174727966) has the molecular formula C9H9ClO2 and a molecular weight of 184.62 g/mol. Its IUPAC name is chloro 3,4-dimethylbenzoate.

Molecular Properties

Compound Namechloro 3,4-dimethylbenzoate
PubChem CID174727966
Molecular FormulaC9H9ClO2
Molecular Weight184.62 g/mol
Exact Mass184.03
IUPAC Namechloro 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCl)cc1C
InChIInChI=1S/C9H9ClO2/c1-6-3-4-8(5-7(6)2)9(11)12-10/h3-5H,1-2H3
InChIKeyYCPOLCPIRMQUJB-UHFFFAOYSA-N
XLogP2.61
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 ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

pyridin-4-yl 3,4-dimethylbenzoate
CID 130399846
3,4-dimethylbenzoyl chloride;methane
CID 155746404
(3,4-dimethylphenyl) 4-chlorobenzoate
CID 723826
(3,4-dimethylphenyl) 4-chlorobenzoate;methane
CID 159732966
bis(3,4-dimethylphenyl) benzene-1,3-dicarboxylate
CID 3126003
4-oxopentyl 3,4-dimethylbenzoate
CID 78846494
cyclopentyl 3,4-dimethylbenzenecarboperoxoate
CID 173266122
(3,4-dimethylphenyl) 3,4-dimethoxybenzoate
CID 723808
2-(2-acetyloxyethoxy)ethyl 3,4-dimethylbenzoate
CID 130399817
hexyl 3,4-dimethylbenzoate
CID 91752170
(3,4-dimethylbenzoyl)oxy-(4-methylbenzoyl)phosphinic acid
CID 87155992
chloro 4-chlorobenzoate
CID 67325757

Frequently Asked Questions

What is the IUPAC name of chloro 3,4-dimethylbenzoate?
The IUPAC name of chloro 3,4-dimethylbenzoate (CID 174727966) is chloro 3,4-dimethylbenzoate.
What is the SMILES notation for chloro 3,4-dimethylbenzoate?
The canonical SMILES for chloro 3,4-dimethylbenzoate is Cc1ccc(C(=O)OCl)cc1C.
What is the InChIKey of chloro 3,4-dimethylbenzoate?
The InChIKey is YCPOLCPIRMQUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO2/c1-6-3-4-8(5-7(6)2)9(11)12-10/h3-5H,1-2H3.
What are the key properties of chloro 3,4-dimethylbenzoate?
chloro 3,4-dimethylbenzoate has a molecular weight of 184.62 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloro 3,4-dimethylbenzoate is sourced from PubChem (CID 174727966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).