1-[(2H5)phenylsulfanyl](2H5)benzene

• ChemBase ID: 135015
• Molecular Formular: C12H10S
• Molecular Mass: 186.2728
• Monoisotopic Mass: 186.05032132
• SMILES: c1ccc(cc1)Sc1ccccc1
• Canonical SMILES: c1ccc(cc1)Sc1ccccc1
• InChI: InChI=1S/C12H10S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H
• InChIKey: LTYMSROWYAPPGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(^2H₅)phenylsulfanyl](^2H₅)benzene
• IUPAC Traditional name: 1-[(^2H₅)phenylsulfanyl](^2H₅)benzene
• Synonyms: Diphenyl sulfide-d10; 二苯硫醚-d10

Database IDs

• CAS Number: 180802-01-1
• MDL Number: MFCD01317471
• PubChem SID: 162229290
• PubChem CID: 71309031

CALCULATED PROPERTIES

• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.1619954
• LogD (pH = 7.4): 4.1619954
• Log P: 4.1619954
• Molar Refractivity: 58.7421 cm^3
• Polarizability: 23.088911 Å^3

PROPERTIES

Physical Property

• Melting Point: -40 °C(lit.)
• Boiling Point: 296 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Mass Shift: M+10

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-38-50/53
• Safety Statements: 23-28-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H400
• GHS Precautionary statements: P273
• RID/ADR: UN 3082 9/PG 3

Product Information

• Isotopic Purity: 99 atom % D
• Mol. Weight: mol wt 196.24 by atom % calculation
• Linear Formula: (C6D5)2S

DETAILS

Sigma Aldrich - 615374

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.