methyl 2,6-dichloro-4-(hydroxymethyl)benzoate

C9H8Cl2O3 — CID 66712920

IUPACmethyl 2,6-dichloro-4-(hydroxymethyl)benzoate
SMILESCOC(=O)c1c(Cl)cc(CO)cc1Cl
InChIInChI=1S/C9H8Cl2O3/c1-14-9(13)8-6(10)2-5(4-12)3-7(8)11/h2-3,12H,4H2,1H3
InChIKeyCQQKBLLNQYUCEX-UHFFFAOYSA-N
MW235.07 g/mol
LogP2.27
Rot. Bonds2

About methyl 2,6-dichloro-4-(hydroxymethyl)benzoate

methyl 2,6-dichloro-4-(hydroxymethyl)benzoate (PubChem CID 66712920) has the molecular formula C9H8Cl2O3 and a molecular weight of 235.07 g/mol. Its IUPAC name is methyl 2,6-dichloro-4-(hydroxymethyl)benzoate.

Molecular Properties

Compound Namemethyl 2,6-dichloro-4-(hydroxymethyl)benzoate
PubChem CID66712920
Molecular FormulaC9H8Cl2O3
Molecular Weight235.07 g/mol
Exact Mass233.99
IUPAC Namemethyl 2,6-dichloro-4-(hydroxymethyl)benzoate
SMILESCOC(=O)c1c(Cl)cc(CO)cc1Cl
InChIInChI=1S/C9H8Cl2O3/c1-14-9(13)8-6(10)2-5(4-12)3-7(8)11/h2-3,12H,4H2,1H3
InChIKeyCQQKBLLNQYUCEX-UHFFFAOYSA-N
XLogP2.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.07
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-chloro-4-(chloromethyl)-6-cyanobenzoate
CID 131265774
methyl 4-(bromomethyl)-2-chloro-6-cyanobenzoate
CID 131305909
methyl 2-acetamido-6-fluoro-4-(hydroxymethyl)benzoate
CID 177218586
methyl 5-chloro-7-(hydroxymethyl)-1H-indole-4-carboxylate
CID 138958458
(3,4,5-trichlorophenyl)methanol
CID 23424143
methyl 3-amino-2,6-dichloro-4-methylbenzoate
CID 58277770
ethane;methyl 3-amino-5-(hydroxymethyl)benzoate
CID 145485073
methyl 4-chloro-2,6-diiodobenzoate
CID 130775245
2,6-dichloro-4-fluorobenzoic acid;methyl 4-amino-2,6-dichlorobenzoate
CID 162087567
methyl 2,3,4,5,6-pentachlorobenzoate
CID 12827694
methyl 4-(bromomethyl)-2-chlorobenzoate
CID 22072833
tert-butyl 4-(bromomethyl)-2,6-dichlorobenzoate
CID 146627364

Frequently Asked Questions

What is the IUPAC name of methyl 2,6-dichloro-4-(hydroxymethyl)benzoate?
The IUPAC name of methyl 2,6-dichloro-4-(hydroxymethyl)benzoate (CID 66712920) is methyl 2,6-dichloro-4-(hydroxymethyl)benzoate.
What is the SMILES notation for methyl 2,6-dichloro-4-(hydroxymethyl)benzoate?
The canonical SMILES for methyl 2,6-dichloro-4-(hydroxymethyl)benzoate is COC(=O)c1c(Cl)cc(CO)cc1Cl.
What is the InChIKey of methyl 2,6-dichloro-4-(hydroxymethyl)benzoate?
The InChIKey is CQQKBLLNQYUCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2O3/c1-14-9(13)8-6(10)2-5(4-12)3-7(8)11/h2-3,12H,4H2,1H3.
What are the key properties of methyl 2,6-dichloro-4-(hydroxymethyl)benzoate?
methyl 2,6-dichloro-4-(hydroxymethyl)benzoate has a molecular weight of 235.07 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6-dichloro-4-(hydroxymethyl)benzoate is sourced from PubChem (CID 66712920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).