sodium 2-carboxy-5-chlorobenzoate

• ChemBase ID: 137395
• Molecular Formular: C8H4ClNaO4
• Molecular Mass: 222.55773
• Monoisotopic Mass: 221.96958057
• SMILES: c1cc(c(cc1Cl)C(=O)[O-])C(=O)O.[Na+]
• Canonical SMILES: Clc1ccc(c(c1)C(=O)[O-])C(=O)O.[Na+]
• InChI: InChI=1S/C8H5ClO4.Na/c9-4-1-2-5(7(10)11)6(3-4)8(12)13;/h1-3H,(H,10,11)(H,12,13);/q;+1/p-1
• InChIKey: MWZMHSGEQHVWED-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-carboxy-5-chlorobenzoate
• IUPAC Traditional name: sodium 2-carboxy-5-chlorobenzoate
• Synonyms: 4-Chlorophthalic acid monosodium salt; 4-氯邻苯二酸 单钠盐

Database IDs

• CAS Number: 56047-23-5
• EC Number: 259-963-2
• MDL Number: MFCD00002495
• PubChem SID: 162231658; 24853927
• PubChem CID: 2724244

CALCULATED PROPERTIES

• Acid pKa: 2.8254251
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0822517
• LogD (pH = 7.4): -3.5967686
• Log P: 1.8924563
• Molar Refractivity: 56.2123 cm^3
• Polarizability: 16.960812 Å^3
• Polar Surface Area: 77.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 1
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22-36
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H319-H332
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Grade: technical grade
• Linear Formula: ClC6H3-2-(CO2H)CO2Na

DETAILS

Sigma Aldrich - 232769

Packaging
5 g in glass bottle