benzeneseleninic acid

• ChemBase ID: 112080
• Molecular Formular: C6H6O2Se
• Molecular Mass: 189.07064
• Monoisotopic Mass: 189.95330043
• SMILES: O[Se](=O)c1ccccc1
• Canonical SMILES: O[Se](=O)c1ccccc1
• InChI: InChI=1S/C6H6O2Se/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H,7,8)
• InChIKey: WIHKGDVGLJJAMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzeneseleninic acid
• IUPAC Traditional name: phenyl-selensaeure
• Synonyms: BENZENESELENINE ACID; Benzeneseleninic acid; 苯亚硒酸

Database IDs

• CAS Number: 6996-92-5
• EC Number: 230-271-2
• MDL Number: MFCD00002100
• Beilstein Number: 1929765
• PubChem SID: 162097415; 24852762
• PubChem CID: 23427

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 12.346115
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8618999
• LogD (pH = 7.4): 0.8618951
• Log P: 0.8619
• Molar Refractivity: 42.5967 cm^3
• Polarizability: 11.555207 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1

PROPERTIES

Physical Property

• Melting Point: 121-124 °C(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 3283
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 23/25-33-50/53
• Safety Statements: 20/21-28-45-60-61
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H331-H373-H410
• GHS Precautionary statements: P261-P273-P301 + P310-P311-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 3283 6.1/PG 2

Product Information

• Purity: 99%
• Linear Formula: C6H5SeO2H

DETAILS

MP Biomedicals - 05222451

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 213004

Packaging
5 g in glass bottle