1,3-difluoropropan-2-ol

• ChemBase ID: 8953
• Molecular Formular: C3H6F2O
• Molecular Mass: 96.0759464
• Monoisotopic Mass: 96.03867125
• SMILES: C(C(CF)O)F
• Canonical SMILES: FCC(CF)O
• InChI: InChI=1S/C3H6F2O/c4-1-3(6)2-5/h3,6H,1-2H2
• InChIKey: PVDLUGWWIOGCNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-difluoropropan-2-ol
• IUPAC Traditional name: 1,3-difluoro-2-propanol
• Synonyms: 1,3-Difluoro-2-propanol; 1,3-Difluoro-2-hydroxypropane; 1,3-Difluoropropan-2-ol 97%; 1,3-Difluoro-2-propanol; 1,3-二氟-2-丙醇

Database IDs

• CAS Number: 453-13-4
• EC Number: 207-216-6
• MDL Number: MFCD00000452
• Beilstein Number: 1732050
• PubChem SID: 160972260; 24850608
• PubChem CID: 67985
• Chemspider ID: 61300
• Wikipedia Title: 1,3-Difluoro-2-propanol

CALCULATED PROPERTIES

• Acid pKa: 13.059986
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.05683049
• LogD (pH = 7.4): -0.056831423
• Log P: -0.056830473
• Molar Refractivity: 17.1319 cm^3
• Polarizability: 6.637452 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 127°C; 127°C; 54-55 °C/34 mmHg(lit.); 54–55 °C
• Flash Point: 107.6 °F; 42 °C; 42°C; 42 °C; 42°C(107°F)
• Density: 1.24; 1.24 g/cm^3 (at 25 °C); 1.24 g/mL at 25 °C(lit.); 1.240; 1.2440
• Refractive Index: 1.373; 1.3730; 1.3740; n20/D 1.373(lit.)

Safety Information

• Storage Warning: Flammable/Harmful/Irritant; IRRITANT, FLAMMABLE
• RTECS: UB1770000
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: 1987; UN1986
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-20/21/22-36/37/38; 10-36/37/38
• Safety Statements: 16-26-36; 26-36/37
• TSCA Listed: false; 是
• GHS Pictograms: GHS02; GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335; H331-H302-H312-H315-H319-H335-H226
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P305 + P351 + P338
• 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: 98%; 99%
• Contains: sodium fluoride as stabilizer
• Linear Formula: FCH2CH(OH)CH2F

DETAILS

Sigma Aldrich - 176923

Packaging
1 g in glass bottle