2,2,3,3-tetrafluoropropan-1-ol

• ChemBase ID: 7724
• Molecular Formular: C3H4F4O
• Molecular Mass: 132.0568728
• Monoisotopic Mass: 132.01982763
• SMILES: FC(C(CO)(F)F)F
• Canonical SMILES: OCC(C(F)F)(F)F
• InChI: InChI=1S/C3H4F4O/c4-2(5)3(6,7)1-8/h2,8H,1H2
• InChIKey: NBUKAOOFKZFCGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3-tetrafluoropropan-1-ol
• IUPAC Traditional name: 2,2,3,3-tetrafluoropropanol
• Synonyms: 1-Hydroxy-2,2,3,3-tetrafluoropropane; 2,2,3,3-Tetrafluoropropan-1-ol 98%; 2,2,3,3-tetrafluoropropan-1-ol; 1H,1H,3H-Tetrafluoro-1-propanol; 2,2,3,3-Tetrafluoro-1-propanol; 2,2,3,3-四氟丙烷-1-醇; 2,2,3,3-四氟丙醇

Database IDs

• CAS Number: 76-37-9
• EC Number: 200-955-5
• MDL Number: MFCD00004676
• Beilstein Number: 1738264
• Merck Index: 149206
• PubChem SID: 160971031; 24888868; 24859578
• PubChem CID: 6441

CALCULATED PROPERTIES

• Acid pKa: 12.64503
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.6484014
• LogD (pH = 7.4): 0.64839894
• Log P: 0.6484014
• Molar Refractivity: 17.4897 cm^3
• Polarizability: 6.788265 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: <-70°C; -15°C
• Boiling Point: 107-109 °C(lit.); 107-109°C; 107-109°C
• Flash Point: 109.4 °F; 114.8 °F; 43 °C; 46 °C; 49°C; 49°C(120°F)
• Density: 1.471; 1.48 g/mL at 20 °C(lit.)
• Refractive Index: 1.3195; 1.321; n20/D 1.321; n20/D 1.321(lit.)

Safety Information

• Storage Warning: Flammable/Toxic/Irritant; IRRITANT, FLAMMABLE
• RTECS: UB9400000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 1986; UN1987
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-20-36; 10-20-36/37/38
• Safety Statements: 26; 9-23-26-36/37
• TSCA Listed: true; 是
• GHS Pictograms: GHS02; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H319-H331; H226-H332-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P305 + P351 + P338-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1986 3/PG 3

Product Information

• Purity: ≥99.0% (GC); 97%; 98%
• Grade: puriss.
• Linear Formula: CHF2CF2CH2OH

DETAILS

Apollo Scientific Ltd - PC6864

Surface tension 27.6 dynes/cm 200C Dissociation constant Ka=4.6 x 10-12

Sigma Aldrich - 326275

Packaging
100 g in glass bottle