(2,3-difluorophenyl)methanol

• ChemBase ID: 3916
• Molecular Formular: C7H6F2O
• Molecular Mass: 144.1187464
• Monoisotopic Mass: 144.03867125
• SMILES: OCc1cccc(F)c1F
• Canonical SMILES: OCc1cccc(c1F)F
• InChI: InChI=1S/C7H6F2O/c8-6-3-1-2-5(4-10)7(6)9/h1-3,10H,4H2
• InChIKey: JSFGDUIJQWWBGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3-difluorophenyl)methanol
• IUPAC Traditional name: 2,3-difluorobenzyl alcohol
• Synonyms: 2,3-Difluorobenzyl alcohol; (2,3-Difluorophenyl)methanol; 2,3-Difluorobenzyl alcohol 98%; 2,3-Difluorobenzyl Alcohol; 2,3-二氟苯甲醇; 2,3-二氟苄醇

Database IDs

• CAS Number: 75853-18-8
• MDL Number: MFCD00010312
• Beilstein Number: 7089243
• PubChem SID: 24857452; 160967351; 46507720
• PubChem CID: 447153

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.394991
• 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: 12.245358 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.26
• LOG S: -1.78
• Solubility (Water): 2.39e+00 g/l

PROPERTIES

Physical Property

• Flash Point: 201.2 °F; 93°C(199°F); 94 °C; 94°C
• Density: 1.282; 1.282 g/mL at 25 °C(lit.)
• Refractive Index: 1.492; 1.4920; n20/D 1.492(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: 94%; 95%; 97%
• Linear Formula: F2C6H3CH2OH

DETAILS

DrugBank - DB04312

Drug information: experimental

Sigma Aldrich - 290262

Packaging
5 g in glass bottle