methyl 2,5-dichlorobenzoate

C8H6Cl2O2 — CID 17947

IUPACmethyl 2,5-dichlorobenzoate
SMILESCOC(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C8H6Cl2O2/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4H,1H3
InChIKeySPJQBGGHUDNAIC-UHFFFAOYSA-N
MW205.04 g/mol
LogP2.78
Rot. Bonds1

About methyl 2,5-dichlorobenzoate

methyl 2,5-dichlorobenzoate (PubChem CID 17947) has the molecular formula C8H6Cl2O2 and a molecular weight of 205.04 g/mol. Its IUPAC name is methyl 2,5-dichlorobenzoate.

Molecular Properties

Compound Namemethyl 2,5-dichlorobenzoate
PubChem CID17947
Molecular FormulaC8H6Cl2O2
Molecular Weight205.04 g/mol
Exact Mass203.97
IUPAC Namemethyl 2,5-dichlorobenzoate
SMILESCOC(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C8H6Cl2O2/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4H,1H3
InChIKeySPJQBGGHUDNAIC-UHFFFAOYSA-N
XLogP2.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.04
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Chlorobenzoic Acid
CID 8374
m-Chloroperbenzoic acid
CID 70297
2,5-Dichlorobenzoic acid
CID 5784
Methyl 2-chlorobenzoate
CID 11895
Methyl 4-chlorobenzoate
CID 14307
3-Chlorophthalic anhydride
CID 67014
1,4-Benzenedicarboxylic acid, 2,5-dichloro-
CID 83739
Methyl 3-chlorobenzoate
CID 17946
Ethyl 4-chlorobenzoate
CID 81785
3-Chloro-4-methylbenzoic Acid
CID 78840
Methyl 3,5-dichlorobenzoate
CID 76192
3,6-Dichlorophthalic anhydride
CID 78218

Frequently Asked Questions

What is the IUPAC name of methyl 2,5-dichlorobenzoate?
The IUPAC name of methyl 2,5-dichlorobenzoate (CID 17947) is methyl 2,5-dichlorobenzoate.
What is the SMILES notation for methyl 2,5-dichlorobenzoate?
The canonical SMILES for methyl 2,5-dichlorobenzoate is COC(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of methyl 2,5-dichlorobenzoate?
The InChIKey is SPJQBGGHUDNAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2O2/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4H,1H3.
What are the key properties of methyl 2,5-dichlorobenzoate?
methyl 2,5-dichlorobenzoate has a molecular weight of 205.04 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-dichlorobenzoate is sourced from PubChem (CID 17947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).