3-fluoropropane-1,2-diol

• ChemBase ID: 131774
• Molecular Formular: C3H7FO2
• Molecular Mass: 94.0848832
• Monoisotopic Mass: 94.04300768
• SMILES: C(C(CF)O)O
• Canonical SMILES: OCC(CF)O
• InChI: InChI=1S/C3H7FO2/c4-1-3(6)2-5/h3,5-6H,1-2H2
• InChIKey: PQDNJBQKAXAXBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoropropane-1,2-diol
• IUPAC Traditional name: 1,2-propanediol, 3-fluoro-
• Synonyms: α-Fluorohydrin; 3-Fluoro-1,2-propanediol; 3-Fluoropropane-1,2-diol; 3-氟-1,2-丙二醇

Database IDs

• CAS Number: 453-16-7
• MDL Number: MFCD00075515
• PubChem SID: 24894869; 162226051
• PubChem CID: 1657

CALCULATED PROPERTIES

• Acid pKa: 13.3555355
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.9479222
• LogD (pH = 7.4): -0.9479227
• Log P: -0.9479222
• Molar Refractivity: 18.824 cm^3
• Polarizability: 7.413317 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 102-103 °C/13 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.1 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.422(lit.)

Safety Information

• RTECS: TY6791500
• European Hazard Symbols: Toxic (T)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 23/24/25-36/37/38
• Safety Statements: 23-26-36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H315-H319-H331-H335
• GHS Precautionary statements: P261-P280-P301 + P310-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 2810 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%; 98%
• Linear Formula: FCH2CH(OH)CH2OH