(2,5-difluorophenyl)methanol

• ChemBase ID: 9101
• Molecular Formular: C7H6F2O
• Molecular Mass: 144.1187464
• Monoisotopic Mass: 144.03867125
• SMILES: c1(ccc(c(c1)CO)F)F
• Canonical SMILES: OCc1cc(F)ccc1F
• InChI: InChI=1S/C7H6F2O/c8-6-1-2-7(9)5(3-6)4-10/h1-3,10H,4H2
• InChIKey: KIKCAPPVFQLOIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,5-difluorophenyl)methanol
• IUPAC Traditional name: (2,5-difluorophenyl)methanol
• Synonyms: 2,5-Difluorobenzyl alcohol; 2,5-Difluorobenzyl alcohol; 2,5-Difluorobenzyl alcohol 98%; (2,5-Difluorophenyl)Methanol; 2,5-二氟苯甲醇; 2,5-二氟苄醇

Database IDs

• CAS Number: 75853-20-2
• EC Number: 278-325-4
• MDL Number: MFCD00010627
• Beilstein Number: 9043529
• PubChem SID: 24857454; 160972408
• PubChem CID: 522599

CALCULATED PROPERTIES

• Acid pKa: 14.362019
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4912999
• LogD (pH = 7.4): 1.4912999
• Log P: 1.4912999
• Molar Refractivity: 33.3067 cm^3
• Polarizability: 12.247697 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 201.2 °F; 93°C; 93°C(199°F); 94 °C
• Density: 1.29; 1.29 g/mL at 25 °C(lit.); 1.290
• Refractive Index: 1.49; 1.4900; n20/D 1.49(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 41
• Safety Statements: 26-37; 26-39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H319-H335; H318
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 98%; 99%
• Linear Formula: F2C6H3CH2OH

DETAILS

Sigma Aldrich - 290289

Packaging
5 g in glass bottle