sodium 4-chlorobenzene-1-sulfinate

• ChemBase ID: 295255
• Molecular Formular: C6H4ClNaO2S
• Molecular Mass: 198.60253
• Monoisotopic Mass: 197.95182233
• SMILES: c1cc(ccc1S(=O)[O-])Cl.[Na+]
• Canonical SMILES: Clc1ccc(cc1)S(=O)[O-].[Na+]
• InChI: InChI=1S/C6H5ClO2S.Na/c7-5-1-3-6(4-2-5)10(8)9;/h1-4H,(H,8,9);/q;+1/p-1
• InChIKey: JFXAUUFCZJYLJF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-chlorobenzene-1-sulfinate
• IUPAC Traditional name: sodium 4-chlorobenzenesulfinate
• Synonyms: Sodium 4-chlorobenzenesulfinate hydrate; 4-Chlorobenzenesulfinic acid sodium salt hydrate; 4-氯苯磺酸钠盐水合物

Database IDs

• CAS Number: 14752-66-0
• EC Number: 238-811-9
• MDL Number: MFCD00035602
• Beilstein Number: 3575604
• PubChem SID: 180680786
• PubChem CID: 23664783

CALCULATED PROPERTIES

• Acid pKa: 1.3510308
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.828744
• LogD (pH = 7.4): -0.8358919
• Log P: 1.540415
• Molar Refractivity: 40.8872 cm^3
• Polarizability: 16.19388 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%