(2R)-1,1,1-trifluoroheptan-2-ol

• ChemBase ID: 93334
• Molecular Formular: C7H13F3O
• Molecular Mass: 170.1727296
• Monoisotopic Mass: 170.0918497
• SMILES: FC([C@H](O)CCCCC)(F)F
• Canonical SMILES: CCCCC[C@H](C(F)(F)F)O
• InChI: InChI=1S/C7H13F3O/c1-2-3-4-5-6(11)7(8,9)10/h6,11H,2-5H2,1H3/t6-/m1/s1
• InChIKey: YFVHSPAONQXAIB-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-1,1,1-trifluoroheptan-2-ol
• IUPAC Traditional name: (2R)-1,1,1-trifluoroheptan-2-ol
• Synonyms: (S)-(-)-1,1,1-Trifluoroheptan-2-ol (>98%ee); (R)-(+)-1,1,1-Trifluoroheptan-2-ol; (R)-(+)-1,1,1-三氟庚-2-醇

Database IDs

• CAS Number: 175840-70-7; 130025-35-3
• MDL Number: MFCD03093950; MFCD06799351
• PubChem SID: 162080019; 24878198
• PubChem CID: 2779096

CALCULATED PROPERTIES

• Log P: 2.7093227
• Molar Refractivity: 36.4572 cm^3
• Polarizability: 13.675821 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.408001
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.709322
• LogD (pH = 7.4): 2.70928

PROPERTIES

Physical Property

• Boiling Point: 151-152 °C(lit.); 58-59°C/15mm
• Flash Point: 127.4 °F; 53 °C
• Density: 1.085 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.375(lit.)

Safety Information

• Storage Warning: Irritant
• UN Number: 1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1987 3/PG 3

Product Information

• Purity: 97%
• Linear Formula: CH3(CH2)4CH(OH)CF3

DETAILS

Sigma Aldrich - 537179

Packaging
1 g in glass bottle