1-(trifluoromethyl)naphthalene

• ChemBase ID: 144469
• Molecular Formular: C11H7F3
• Molecular Mass: 196.1684896
• Monoisotopic Mass: 196.04998488
• SMILES: c1ccc2c(c1)cccc2C(F)(F)F
• Canonical SMILES: FC(c1cccc2c1cccc2)(F)F
• InChI: InChI=1S/C11H7F3/c12-11(13,14)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H
• InChIKey: GOBHSUAEQGWYBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(trifluoromethyl)naphthalene
• IUPAC Traditional name: 1-(trifluoromethyl)naphthalene
• Synonyms: 1-(Trifluoromethyl)naphthalene

Database IDs

• CAS Number: 26458-04-8
• MDL Number: MFCD04973005
• PubChem SID: 162238684
• PubChem CID: 12363816

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8405712
• LogD (pH = 7.4): 3.8405712
• Log P: 3.8405712
• Molar Refractivity: 48.4819 cm^3
• Polarizability: 18.756622 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 199.4 °F; 93 °C
• Density: 1.263 g/mL at 25 °C
• Refractive Index: n20/D 1.537

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38-51/53
• Safety Statements: 26-61
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C11H7F3

DETAILS

Sigma Aldrich - 737186

Packaging
1 g in glass bottle