4-chlorobenzene-1-seleninic acid

• ChemBase ID: 147115
• Molecular Formular: C6H5ClO2Se
• Molecular Mass: 223.5157
• Monoisotopic Mass: 223.91432808
• SMILES: c1cc(ccc1Cl)[Se](=O)O
• Canonical SMILES: Clc1ccc(cc1)[Se](=O)O
• InChI: InChI=1S/C6H5ClO2Se/c7-5-1-3-6(4-2-5)10(8)9/h1-4H,(H,8,9)
• InChIKey: FYOHPHMDSXOTEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chlorobenzene-1-seleninic acid
• IUPAC Traditional name: 4-chlorobenzeneseleninic acid
• Synonyms: 4-Chlorobenzeneseleninic acid; 4-Chlorophenylseleninic acid; 4-氯苯硒酸; 4-氯苯亚硒酸

Database IDs

• CAS Number: 20753-53-1
• MDL Number: MFCD00009981
• PubChem SID: 24854869; 162241306
• PubChem CID: 5079696

CALCULATED PROPERTIES

• Acid pKa: 12.307344
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3799
• LogD (pH = 7.4): 1.3798946
• Log P: 1.3799
• Molar Refractivity: 47.4015 cm^3
• Polarizability: 13.578817 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183-186 °C(lit.); 183-186°C

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2928; UN3283
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; III
• Risk Statements: 23/25-33-50/53
• Safety Statements: 20/21-28-45-60-61
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H331-H373-H400-H410; H301-H331-H373-H410
• GHS Precautionary statements: P261-P273-P301 + P310-P311-P501; P273-P270-P302+P352-P309-P310-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2928 6.1/PG 2

Product Information

• Purity: 99%
• Linear Formula: ClC6H4Se(O)OH

DETAILS

Sigma Aldrich - 247448

Packaging
1 g in glass bottle