(pentafluorophenyl)methanol

• ChemBase ID: 1485
• Molecular Formular: C7H3F5O
• Molecular Mass: 198.090136
• Monoisotopic Mass: 198.01040582
• SMILES: OCc1c(F)c(F)c(F)c(F)c1F
• Canonical SMILES: OCc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C7H3F5O/c8-3-2(1-13)4(9)6(11)7(12)5(3)10/h13H,1H2
• InChIKey: PGJYYCIOYBZTPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (pentafluorophenyl)methanol
• IUPAC Traditional name: pentafluorobenzyl alcohol
• Synonyms: (2,3,4,5,6-pentafluorophenyl)methanol; 2,3,4,5,6-Pentafluorobenzyl alcohol; 2,3,4,5,6-Pentafluorobenzyl Alcohol; Pentafluorobenzyl alcohol 98%; (perfluorophenyl)methanol; 2,3,4,5,6-五氟苯甲醇

Database IDs

• CAS Number: 440-60-8
• EC Number: 207-126-7
• MDL Number: MFCD00004602
• Beilstein Number: 2052669
• PubChem SID: 160964944; 24851790; 46505388
• PubChem CID: 9923

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.676071
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9194057
• LogD (pH = 7.4): 1.9194055
• Log P: 1.9194057
• Molar Refractivity: 33.9559 cm^3
• Polarizability: 12.068118 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.52
• LOG S: -2.62
• Solubility (Water): 4.81e-01 g/l

PROPERTIES

Physical Property

• Melting Point: 30-32°C; 32-36°C; 37-38 °C(lit.); 37-38°C
• Boiling Point: 114-115 °C/60 mmHg(lit.); 114-115°C/60mm; 182°C
• Flash Point: 190.4 °F; 87°C; 87°C(188°F); 88 °C

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: DP0695000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 22-36/38
• Safety Statements: 26-36/37; 36
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319; H302
• GHS Precautionary statements: P280-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%; 99%
• Linear Formula: C6F5CH2OH

DETAILS

DrugBank - DB01711

Drug information: experimental

Sigma Aldrich - 196746

Packaging
5 g in glass bottle