3-bromo-1,1,1-trifluoropropan-2-ol

• ChemBase ID: 6466
• Molecular Formular: C3H4BrF3O
• Molecular Mass: 192.9624696
• Monoisotopic Mass: 191.93976141
• SMILES: OC(CBr)C(F)(F)F
• Canonical SMILES: BrCC(C(F)(F)F)O
• InChI: InChI=1S/C3H4BrF3O/c4-1-2(8)3(5,6)7/h2,8H,1H2
• InChIKey: VBHIIZIQRDVGDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1,1,1-trifluoropropan-2-ol
• IUPAC Traditional name: 3-bromo-1,1,1-trifluoropropan-2-ol
• Synonyms: 3-Bromo-1,1,1-trifluoro-2-propanol; 3-Bromo-1,1,1-trifluoro-2-propanol; 3-Bromo-1,1,1-trifluoropropan-2-ol 97%; 3-bromo1,1,1-trifluoro-2-propanol; 3-溴-1,1,1-三氟-2-丙醇

Database IDs

• CAS Number: 431-34-5
• MDL Number: MFCD00040945
• Beilstein Number: 1737803
• PubChem SID: 24871297; 160969773
• PubChem CID: 220632

CALCULATED PROPERTIES

• Acid pKa: 10.85613
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3462695
• LogD (pH = 7.4): 1.3461196
• Log P: 1.3462714
• Molar Refractivity: 25.7084 cm^3
• Polarizability: 9.937744 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 124.5 °C/743 mmHg(lit.); 124-126°C; 124-126°C
• Flash Point: 109.4 °F; 43 °C; 43°C; 43°C(109°F)
• Density: 1.861; 1.861 g/mL at 25 °C(lit.)
• Refractive Index: 1.399; 1.3990; n20/D 1.4(lit.)

Safety Information

• Storage Warning: FLAMMABLE; Flammable/Irritant
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: 1987; UN1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-20/21/22-36/37/38; 36/37/38
• Safety Statements: 23-26-36/37; 26-36
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-H312-H332-H315-H319-H335; H226-H315-H319-H335
• GHS Precautionary statements: P261-P280H-P305+P351+P338; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, 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: 95%; 96%; 98%
• Linear Formula: BrCH2CH(OH)CF3

DETAILS

Apollo Scientific Ltd - PC1599

Precursor for 2-(Trifluoromethyl)oxirane

Sigma Aldrich - 476722

Packaging
5 g in glass bottle