(1R,4R)-1,7,7-trimethyl-3-(trifluoroacetyl)bicyclo[2.2.1]heptan-2-one

• ChemBase ID: 150351
• Molecular Formular: C12H15F3O2
• Molecular Mass: 248.2415096
• Monoisotopic Mass: 248.10241438
• SMILES: C[C@@]12CC[C@@H](C1(C)C)C(C2=O)C(=O)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)C1C(=O)[C@]2(C([C@@H]1CC2)(C)C)C
• InChI: InChI=1S/C12H15F3O2/c1-10(2)6-4-5-11(10,3)8(16)7(6)9(17)12(13,14)15/h6-7H,4-5H2,1-3H3/t6-,7?,11+/m1/s1
• InChIKey: ISLOIHOAZDSEAJ-XGLFCGLISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4R)-1,7,7-trimethyl-3-(trifluoroacetyl)bicyclo[2.2.1]heptan-2-one
• IUPAC Traditional name: (1R,4R)-1,7,7-trimethyl-3-(trifluoroacetyl)bicyclo[2.2.1]heptan-2-one
• Synonyms: 3-(Trifluoroacetyl)-D-camphor; (+)-3-(Trifluoroacetyl)camphor; 3-(三氟乙酰基)-D-樟脑; (+)-3-(三氟乙酰基)樟脑

Database IDs

• CAS Number: 51800-98-7
• EC Number: 257-429-3
• MDL Number: MFCD00003746
• Beilstein Number: 6779716
• PubChem SID: 162244512; 24851361
• PubChem CID: 103545

CALCULATED PROPERTIES

• Acid pKa: 6.2619905
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6809235
• LogD (pH = 7.4): 2.6261687
• Log P: 3.7496185
• Molar Refractivity: 55.345 cm^3
• Polarizability: 20.94475 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100-101 °C/16 mmHg(lit.)
• Flash Point: 179.6 °F; 82 °C
• Density: 1.172 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.451(lit.)
• Optical Rotation: [α]19/D +148°, c = 2.3 in methylene chloride

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C12H15F3O2

DETAILS

Sigma Aldrich - 189006

Packaging
1 g in glass bottle