(2H8)-8-thiatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

• ChemBase ID: 135009
• Molecular Formular: C12H8S
• Molecular Mass: 184.25692
• Monoisotopic Mass: 184.03467126
• SMILES: c1ccc2c(c1)c1ccccc1s2
• Canonical SMILES: c1ccc2c(c1)sc1c2cccc1
• InChI: InChI=1S/C12H8S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H
• InChIKey: IYYZUPMFVPLQIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₈)-8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaene
• IUPAC Traditional name: (^2H₈)-8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaene
• Synonyms: Dibenzothiophene-d8; 二苯并噻吩-d8

Database IDs

• MDL Number: MFCD00144102
• PubChem SID: 162229284; 24881196
• PubChem CID: 12198370

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9448535
• LogD (pH = 7.4): 3.9448535
• Log P: 3.9448535
• Molar Refractivity: 55.6324 cm^3
• Polarizability: 24.25814 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97-100 °C
• Boiling Point: 323-333 °C
• Mass Shift: M+8

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 192.15 by atom % calculation
• Empirical Formula (Hill Notation): C12D8S

DETAILS

Sigma Aldrich - 588032

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.