(2,4-difluorophenyl)methanol

• ChemBase ID: 4028
• Molecular Formular: C7H6F2O
• Molecular Mass: 144.1187464
• Monoisotopic Mass: 144.03867125
• SMILES: OCc1ccc(F)cc1F
• Canonical SMILES: OCc1ccc(cc1F)F
• InChI: InChI=1S/C7H6F2O/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2
• InChIKey: NIJZBWHOHNWJBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4-difluorophenyl)methanol
• IUPAC Traditional name: (2,4-difluorophenyl)methanol
• Synonyms: 2,4-Difluorobenzyl alcohol; 2,4-Difluorobenzyl alcohol; 2,4-Difluorobenzyl alcohol 98%; 2,4-Difluorobenzyl Alcohol 2,4-Difluoro-1-(Hydroxymethyl)Benzene; (2,4-Difluorophenyl)methanol; 2,4-二氟苯甲醇

Database IDs

• CAS Number: 56456-47-4
• EC Number: 260-191-3
• MDL Number: MFCD00009983
• Beilstein Number: 2501944
• PubChem SID: 160967463; 24857453; 46505681
• PubChem CID: 91867

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.48887
• 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: 12.24734 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.27
• LOG S: -1.75
• Solubility (Water): 2.54e+00 g/l

PROPERTIES

Physical Property

• Boiling Point: 51-52°C/1mm; 52°C/1mm
• Flash Point: 194 °F; 90 °C; 90°C; 90°C(194°F)
• Density: 1.29; 1.29 g/mL at 25 °C(lit.); 1.290
• Refractive Index: 1.4870; 1.4882; n20/D 1.487(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-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: 98%; 98+%; 99%
• Linear Formula: F2C6H3CH2OH

DETAILS

DrugBank - DB04448

Drug information: experimental