sodium 4-chloro-3-methylphenolate

C7H6ClNaO — CID 23672305

IUPACsodium 4-chloro-3-methylphenolate
SMILESCc1cc([O-])ccc1Cl.[Na+]
InChIInChI=1S/C7H7ClO.Na/c1-5-4-6(9)2-3-7(5)8;/h2-4,9H,1H3;/q;+1/p-1
InChIKeyDPHAGKRZIJHMNL-UHFFFAOYSA-M
MW164.57 g/mol
LogP-1.27
Rot. Bonds

About sodium 4-chloro-3-methylphenolate

sodium 4-chloro-3-methylphenolate (PubChem CID 23672305) has the molecular formula C7H6ClNaO and a molecular weight of 164.57 g/mol. Its IUPAC name is sodium 4-chloro-3-methylphenolate.

Molecular Properties

Compound Namesodium 4-chloro-3-methylphenolate
PubChem CID23672305
Molecular FormulaC7H6ClNaO
Molecular Weight164.57 g/mol
Exact Mass164.00
IUPAC Namesodium 4-chloro-3-methylphenolate
SMILESCc1cc([O-])ccc1Cl.[Na+]
InChIInChI=1S/C7H7ClO.Na/c1-5-4-6(9)2-3-7(5)8;/h2-4,9H,1H3;/q;+1/p-1
InChIKeyDPHAGKRZIJHMNL-UHFFFAOYSA-M
XLogP-1.27
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.57
LogP ≤ 5-1.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of sodium 4-chloro-3-methylphenolate?
The IUPAC name of sodium 4-chloro-3-methylphenolate (CID 23672305) is sodium 4-chloro-3-methylphenolate.
What is the SMILES notation for sodium 4-chloro-3-methylphenolate?
The canonical SMILES for sodium 4-chloro-3-methylphenolate is Cc1cc([O-])ccc1Cl.[Na+].
What is the InChIKey of sodium 4-chloro-3-methylphenolate?
The InChIKey is DPHAGKRZIJHMNL-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7ClO.Na/c1-5-4-6(9)2-3-7(5)8;/h2-4,9H,1H3;/q;+1/p-1.
What are the key properties of sodium 4-chloro-3-methylphenolate?
sodium 4-chloro-3-methylphenolate has a molecular weight of 164.57 g/mol, XLogP of -1.27, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-chloro-3-methylphenolate is sourced from PubChem (CID 23672305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).