sodium 2-chloro-3-methylbenzoate

C8H6ClNaO2 — CID 154734736

IUPACsodium 2-chloro-3-methylbenzoate
SMILESCc1cccc(C(=O)[O-])c1Cl.[Na+]
InChIInChI=1S/C8H7ClO2.Na/c1-5-3-2-4-6(7(5)9)8(10)11;/h2-4H,1H3,(H,10,11);/q;+1/p-1
InChIKeyOPVVBHQYTSXNPR-UHFFFAOYSA-M
MW192.58 g/mol
LogP-1.98
Rot. Bonds1

About sodium 2-chloro-3-methylbenzoate

sodium 2-chloro-3-methylbenzoate (PubChem CID 154734736) has the molecular formula C8H6ClNaO2 and a molecular weight of 192.58 g/mol. Its IUPAC name is sodium 2-chloro-3-methylbenzoate.

Molecular Properties

Compound Namesodium 2-chloro-3-methylbenzoate
PubChem CID154734736
Molecular FormulaC8H6ClNaO2
Molecular Weight192.58 g/mol
Exact Mass192.00
IUPAC Namesodium 2-chloro-3-methylbenzoate
SMILESCc1cccc(C(=O)[O-])c1Cl.[Na+]
InChIInChI=1S/C8H7ClO2.Na/c1-5-3-2-4-6(7(5)9)8(10)11;/h2-4H,1H3,(H,10,11);/q;+1/p-1
InChIKeyOPVVBHQYTSXNPR-UHFFFAOYSA-M
XLogP-1.98
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.58
LogP ≤ 5-1.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of sodium 2-chloro-3-methylbenzoate?
The IUPAC name of sodium 2-chloro-3-methylbenzoate (CID 154734736) is sodium 2-chloro-3-methylbenzoate.
What is the SMILES notation for sodium 2-chloro-3-methylbenzoate?
The canonical SMILES for sodium 2-chloro-3-methylbenzoate is Cc1cccc(C(=O)[O-])c1Cl.[Na+].
What is the InChIKey of sodium 2-chloro-3-methylbenzoate?
The InChIKey is OPVVBHQYTSXNPR-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H7ClO2.Na/c1-5-3-2-4-6(7(5)9)8(10)11;/h2-4H,1H3,(H,10,11);/q;+1/p-1.
What are the key properties of sodium 2-chloro-3-methylbenzoate?
sodium 2-chloro-3-methylbenzoate has a molecular weight of 192.58 g/mol, XLogP of -1.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-chloro-3-methylbenzoate is sourced from PubChem (CID 154734736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).