sodium 2-chloro-3,4-difluorobenzoate

C7H2ClF2NaO2 — CID 170998564

IUPACsodium 2-chloro-3,4-difluorobenzoate
SMILESO=C([O-])c1ccc(F)c(F)c1Cl.[Na+]
InChIInChI=1S/C7H3ClF2O2.Na/c8-5-3(7(11)12)1-2-4(9)6(5)10;/h1-2H,(H,11,12);/q;+1/p-1
InChIKeyWESISUPDWRBLHO-UHFFFAOYSA-M
MW214.53 g/mol
LogP-2.01
Rot. Bonds1

About sodium 2-chloro-3,4-difluorobenzoate

sodium 2-chloro-3,4-difluorobenzoate (PubChem CID 170998564) has the molecular formula C7H2ClF2NaO2 and a molecular weight of 214.53 g/mol. Its IUPAC name is sodium 2-chloro-3,4-difluorobenzoate.

Molecular Properties

Compound Namesodium 2-chloro-3,4-difluorobenzoate
PubChem CID170998564
Molecular FormulaC7H2ClF2NaO2
Molecular Weight214.53 g/mol
Exact Mass213.96
IUPAC Namesodium 2-chloro-3,4-difluorobenzoate
SMILESO=C([O-])c1ccc(F)c(F)c1Cl.[Na+]
InChIInChI=1S/C7H3ClF2O2.Na/c8-5-3(7(11)12)1-2-4(9)6(5)10;/h1-2H,(H,11,12);/q;+1/p-1
InChIKeyWESISUPDWRBLHO-UHFFFAOYSA-M
XLogP-2.01
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.53
LogP ≤ 5-2.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2,2-dichloro-1-(2-chloro-3,4-difluorophenyl)ethanone
CID 86166691
sodium 2,6-dichloro-3-fluorobenzoate
CID 171476400
sodium 2-chloro-3,5-difluorobenzoate
CID 170998565
sodium 2,4-dichloro-5-fluorobenzoate
CID 154641666
4-(3-chlorophenyl)-2-fluorobenzoate
CID 86307091
sodium 2,4-dichloro-3-nitrobenzoate
CID 66743279
azanium 2-amino-4-chlorobenzoate
CID 23030471
(4-chlorophenyl)-(2,3,4-trifluorophenyl)methanone
CID 62964094
sodium 2,3,4,5-tetrafluorobenzoate
CID 23675288
sodium 4-chloro-2-[3-(trifluoromethyl)anilino]benzoate
CID 23680234
chloro 3-chloro-2,4-difluorobenzoate
CID 22149771
bis(2-(2-carboxy-5-chloroanilino)-4-chlorobenzoate);hydron
CID 139054631

Frequently Asked Questions

What is the IUPAC name of sodium 2-chloro-3,4-difluorobenzoate?
The IUPAC name of sodium 2-chloro-3,4-difluorobenzoate (CID 170998564) is sodium 2-chloro-3,4-difluorobenzoate.
What is the SMILES notation for sodium 2-chloro-3,4-difluorobenzoate?
The canonical SMILES for sodium 2-chloro-3,4-difluorobenzoate is O=C([O-])c1ccc(F)c(F)c1Cl.[Na+].
What is the InChIKey of sodium 2-chloro-3,4-difluorobenzoate?
The InChIKey is WESISUPDWRBLHO-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H3ClF2O2.Na/c8-5-3(7(11)12)1-2-4(9)6(5)10;/h1-2H,(H,11,12);/q;+1/p-1.
What are the key properties of sodium 2-chloro-3,4-difluorobenzoate?
sodium 2-chloro-3,4-difluorobenzoate has a molecular weight of 214.53 g/mol, XLogP of -2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-chloro-3,4-difluorobenzoate is sourced from PubChem (CID 170998564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).