1-(dodecyloxy)-2-(trifluoromethyl)benzene

• ChemBase ID: 157885
• Molecular Formular: C19H29F3O
• Molecular Mass: 330.4281696
• Monoisotopic Mass: 330.21705021
• SMILES: CCCCCCCCCCCCOc1ccccc1C(F)(F)F
• Canonical SMILES: CCCCCCCCCCCCOc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H29F3O/c1-2-3-4-5-6-7-8-9-10-13-16-23-18-15-12-11-14-17(18)19(20,21)22/h11-12,14-15H,2-10,13,16H2,1H3
• InChIKey: OGLHFFDFYYGSSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(dodecyloxy)-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-(dodecyloxy)-2-(trifluoromethyl)benzene
• Synonyms: 2-(Dodecyloxy)benzotrifluoride; Dodecyl [2-(trifluoromethyl)phenyl] ether; 2-(十二烷氧基)三氟甲苯; 十二烷基[2-(三氟甲基)苯基]醚

Database IDs

• CAS Number: 150503-14-3
• MDL Number: MFCD01863031
• Beilstein Number: 6604677
• PubChem SID: 24867803; 162252021
• PubChem CID: 4114333

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.573871
• LogD (pH = 7.4): 7.573871
• Log P: 7.573871
• Molar Refractivity: 89.1765 cm^3
• Polarizability: 34.037373 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 112-114 °C/0.04 mmHg(lit.)
• Density: 1.016 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.459

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥98.0%; ≥98.0% (GC)
• Grade: Selectophore™
• Empirical Formula (Hill Notation): C19H29F3O

DETAILS

Sigma Aldrich - 44233

General description
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Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH