1-chloro-4-propoxy-9H-thioxanthen-9-one

• ChemBase ID: 151129
• Molecular Formular: C16H13ClO2S
• Molecular Mass: 304.79122
• Monoisotopic Mass: 304.03247834
• SMILES: CCCOc1ccc(c2c1sc1ccccc1c2=O)Cl
• Canonical SMILES: CCCOc1ccc(c2c1sc1ccccc1c2=O)Cl
• InChI: InChI=1S/C16H13ClO2S/c1-2-9-19-12-8-7-11(17)14-15(18)10-5-3-4-6-13(10)20-16(12)14/h3-8H,2,9H2,1H3
• InChIKey: VKQJCUYEEABXNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-propoxy-9H-thioxanthen-9-one
• IUPAC Traditional name: 1-chloro-4-propoxythioxanthen-9-one
• Synonyms: 1-Chloro-4-propoxy-9H-thioxanthen-9-one; 1-Chloro-4-propoxy-9H-thioxanthen-9-one; 1-氯-4-丙氧基硫杂蒽-9-酮

Database IDs

• CAS Number: 142770-42-1
• MDL Number: MFCD00191928
• PubChem SID: 24865366; 162245287
• PubChem CID: 5212856

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.9738064
• LogD (pH = 7.4): 4.9738064
• Log P: 4.9738064
• Molar Refractivity: 83.8002 cm^3
• Polarizability: 32.368412 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99-103 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C16H13ClO2S

DETAILS

Sigma Aldrich - 406309

Packaging
25 g in glass bottle