(4-bromo-2,6-difluorophenyl)methanol

• ChemBase ID: 100083
• Molecular Formular: C7H5BrF2O
• Molecular Mass: 223.0148064
• Monoisotopic Mass: 221.94918322
• SMILES: OCc1c(cc(cc1F)Br)F
• Canonical SMILES: OCc1c(F)cc(cc1F)Br
• InChI: InChI=1S/C7H5BrF2O/c8-4-1-6(9)5(3-11)7(10)2-4/h1-2,11H,3H2
• InChIKey: LSRHFWSNUFIKER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromo-2,6-difluorophenyl)methanol
• IUPAC Traditional name: (4-bromo-2,6-difluorophenyl)methanol
• Synonyms: 4-Bromo-2,6-difluorobenzyl alcohol; (4-Bromo-2,6-difluorophenyl)methanol; 4-Bromo-2,6-difluorobenzyl alcohol; 4-溴-2,6-二氟苯甲醇

Database IDs

• CAS Number: 162744-59-4
• MDL Number: MFCD03094461
• PubChem SID: 24877935; 162086415
• PubChem CID: 2773303

CALCULATED PROPERTIES

• Acid pKa: 13.9988165
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2600524
• LogD (pH = 7.4): 2.2600524
• Log P: 2.2600524
• Molar Refractivity: 40.9295 cm^3
• Polarizability: 15.369955 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-81 °C(lit.); 76-81°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%; 98%
• Linear Formula: F2C6H2(Br)CH2OH

DETAILS

Sigma Aldrich - 533033

Packaging
1, 5 g in glass bottle