phenoxathiine

• ChemBase ID: 110845
• Molecular Formular: C12H8OS
• Molecular Mass: 200.25632
• Monoisotopic Mass: 200.02958588
• SMILES: O1c2ccccc2Sc2ccccc12
• Canonical SMILES: c1ccc2c(c1)Sc1c(O2)cccc1
• InChI: InChI=1S/C12H8OS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8H
• InChIKey: GJSGGHOYGKMUPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenoxathiine
• IUPAC Traditional name: phenothioxin
• Synonyms: Phenoxathiin; PHENOXATHIIN; Phenoxathiine; 吩噁噻; 吩恶噻

Database IDs

• CAS Number: 262-20-4
• EC Number: 205-975-8
• MDL Number: MFCD00046933
• Beilstein Number: 143232
• PubChem SID: 24853091; 162096073
• PubChem CID: 9217

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6890366
• LogD (pH = 7.4): 3.6890366
• Log P: 3.6890366
• Molar Refractivity: 58.9249 cm^3
• Polarizability: 22.991236 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-56 °C(lit.); 56-58°C
• Boiling Point: 150-152 °C/5 mmHg(lit.); 150-152°C/5mm

Safety Information

• RTECS: SP6825000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: rat ... Maoa(29253), Maob(25750)

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C12H8OS

DETAILS

MP Biomedicals - 05216548

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 218820

Packaging
5 g in glass bottle