2-chloro-9H-thioxanthen-9-one

• ChemBase ID: 109692
• Molecular Formular: C13H7ClOS
• Molecular Mass: 246.71208
• Monoisotopic Mass: 245.99061352
• SMILES: Clc1ccc2sc3c(cccc3)c(=O)c2c1
• Canonical SMILES: Clc1ccc2c(c1)c(=O)c1c(s2)cccc1
• InChI: InChI=1S/C13H7ClOS/c14-8-5-6-12-10(7-8)13(15)9-3-1-2-4-11(9)16-12/h1-7H
• InChIKey: ZCDADJXRUCOCJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-9H-thioxanthen-9-one
• IUPAC Traditional name: 2-chlorothioxanthen-9-one
• Synonyms: 2-CHLOROTHIOXANTHONE; 2-Chlorothioxanthene-9-one; 2-Chlorothioxanthone; 2-Chlorothioxanthen-9-one; 2-Chloro-9H-thioxanthen-9-one; 2-氯硫代呫吨酮; 2-氯噻吨-9-酮

Database IDs

• CAS Number: 86-39-5
• EC Number: 201-667-2
• MDL Number: MFCD00005067
• PubChem SID: 24892945; 162088937
• PubChem CID: 618848

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.252147
• LogD (pH = 7.4): 4.252147
• Log P: 4.252147
• Molar Refractivity: 68.0644 cm^3
• Polarizability: 26.149439 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151-154°C; 153-154 °C(lit.)
• Flash Point: 195.8 °F; 91 °C; 91°C(196°F)

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 1325
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 3
• Risk Statements: 11
• Safety Statements: 16-33
• TSCA Listed: 是
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H228
• GHS Precautionary statements: P210
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1325 4.1/PG 3

Product Information

• Purity: 98%; 99%
• Empirical Formula (Hill Notation): C13H7ClOS

DETAILS

MP Biomedicals - 05212232

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C72404

Packaging
5 g in glass bottle