(2,3,4,5-tetrafluorophenyl)methanol

• ChemBase ID: 137754
• Molecular Formular: C7H4F4O
• Molecular Mass: 180.0996728
• Monoisotopic Mass: 180.01982763
• SMILES: c1c(c(c(c(c1F)F)F)F)CO
• Canonical SMILES: OCc1cc(F)c(c(c1F)F)F
• InChI: InChI=1S/C7H4F4O/c8-4-1-3(2-12)5(9)7(11)6(4)10/h1,12H,2H2
• InChIKey: HLUZGUMMQYQHKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3,4,5-tetrafluorophenyl)methanol
• IUPAC Traditional name: (2,3,4,5-tetrafluorophenyl)methanol
• Synonyms: 2,3,4,5-Tetrafluorobenzyl alcohol; 2,3,4,5-四氟苯甲醇

Database IDs

• CAS Number: 53072-18-7
• MDL Number: MFCD01631452
• PubChem SID: 24874585; 162232015
• PubChem CID: 2734080

CALCULATED PROPERTIES

• Acid pKa: 14.176105
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7767038
• LogD (pH = 7.4): 1.7767037
• Log P: 1.7767038
• Molar Refractivity: 33.7395 cm^3
• Polarizability: 12.071525 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 198-202 °C(lit.)
• Flash Point: 101 °C; 213.8 °F
• Density: 1.5 g/mL at 25 °C(lit.)
• Refractive Index: 1.4550; n20/D 1.456(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 97+%
• Linear Formula: F4C6HCH2OH

DETAILS

Sigma Aldrich - 526894

Packaging
5 g in glass bottle