1,4-bis(trifluoromethyl)(1,2,3,4,5,6-13C6)benzene

• ChemBase ID: 136791
• Molecular Formular: C8H4F6
• Molecular Mass: 220.06370823
• Monoisotopic Mass: 220.04184848
• SMILES: [13cH]1[13cH][13c]([13cH][13cH][13c]1C(F)(F)F)C(F)(F)F
• Canonical SMILES: FC([13c]1[13cH][13cH][13c]([13cH][13cH]1)C(F)(F)F)(F)F
• InChI: InChI=1S/C8H4F6/c9-7(10,11)5-1-2-6(4-3-5)8(12,13)14/h1-4H/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: PDCBZHHORLHNCZ-IDEBNGHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis(trifluoromethyl)(1,2,3,4,5,6-^1^3C₆)benzene
• IUPAC Traditional name: 1,4-bis(trifluoromethyl)(1,2,3,4,5,6-^1^3C₆)benzene
• Synonyms: 1,4-Bis(trifluoromethyl)benzene-13C6; 1,4-双(三氟甲基)苯-13C6

Database IDs

• CAS Number: 286013-13-6
• MDL Number: MFCD01075487
• PubChem SID: 24872635; 162231060
• PubChem CID: 16213503

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.7289429
• LogD (pH = 7.4): 3.7289429
• Log P: 3.7289429
• Molar Refractivity: 38.0054 cm^3
• Polarizability: 13.189205 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 116 °C(lit.)
• Flash Point: 22 °C; 71.6 °F
• Density: 1.419 g/mL at 25 °C
• Refractive Index: n20/D 1.379(lit.)
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36/37/39
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338
• RID/ADR: UN 1993 3/PG 2

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 220.00 by atom % calculation
• Linear Formula: 13C6H4(CF3)2

DETAILS

Sigma Aldrich - 491128

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.