(2R)-3,3-difluoroheptane-1,2-diol

• ChemBase ID: 147874
• Molecular Formular: C7H14F2O2
• Molecular Mass: 168.1816664
• Monoisotopic Mass: 168.09618613
• SMILES: CCCCC([C@@H](CO)O)(F)F
• Canonical SMILES: CCCCC([C@@H](CO)O)(F)F
• InChI: InChI=1S/C7H14F2O2/c1-2-3-4-7(8,9)6(11)5-10/h6,10-11H,2-5H2,1H3/t6-/m1/s1
• InChIKey: NDZCPOSFHWMJGY-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3,3-difluoroheptane-1,2-diol
• IUPAC Traditional name: (2R)-3,3-difluoroheptane-1,2-diol
• Synonyms: (R)-(+)-3,3-Difluoro-1,2-heptanediol; (R)-(+)-3,3-二氟-1,2-庚二醇

Database IDs

• CAS Number: 158358-96-4
• MDL Number: MFCD01321332
• PubChem SID: 24871370; 162242056
• PubChem CID: 16213201

CALCULATED PROPERTIES

• Acid pKa: 11.878628
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0914967
• LogD (pH = 7.4): 1.0914825
• Log P: 1.091497
• Molar Refractivity: 37.4768 cm^3
• Polarizability: 14.482221 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 130-132 °C/30 mmHg(lit.)
• Flash Point: 113 °C; 235 °F
• Density: 0.783 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.419(lit.)
• Optical Rotation: [α]22/D +13°, c = 1.3 in chloroform

Safety Information

• German water hazard class: 3

Product Information

• Purity: 95%
• Linear Formula: CH3(CH2)3CF2CH(OH)CH2OH

DETAILS

Sigma Aldrich - 477427

Packaging
250 mg in glass bottle