bis(2H5)phenyl(2H4)benzene

• ChemBase ID: 146934
• Molecular Formular: C18H14
• Molecular Mass: 230.30376
• Monoisotopic Mass: 230.10955045
• SMILES: c1ccc(cc1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C18H14/c1-3-7-15(8-4-1)17-11-13-18(14-12-17)16-9-5-2-6-10-16/h1-14H
• InChIKey: XJKSTNDFUHDPQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(^2H₅)phenyl(^2H₄)benzene
• IUPAC Traditional name: bis(^2H₅)phenyl(^2H₄)benzene
• Synonyms: p-Terphenyl-d14; 对三联苯-d14

Database IDs

• CAS Number: 1718-51-0
• MDL Number: MFCD00084184
• PubChem SID: 162241126; 24862447; 24867991
• PubChem CID: 123128

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.2676964
• LogD (pH = 7.4): 5.2676964
• Log P: 5.2676964
• Molar Refractivity: 76.3304 cm^3
• Polarizability: 32.755657 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 212-213 °C(lit.)
• Mass Shift: M+14

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 98% (CP)
• Grade: analytical standard
• Isotopic Purity: 98 atom % D
• Packaging: ampule of 100 mg
• Mol. Weight: mol wt 244.39 by atom % calculation
• Linear Formula: C6D5C6D4C6D5

DETAILS

Sigma Aldrich - 364630

Packaging
100, 500 mg in glass bottle
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.