(2-bromo-5-fluorophenyl)methanol

• ChemBase ID: 69060
• Molecular Formular: C7H6BrFO
• Molecular Mass: 205.0243432
• Monoisotopic Mass: 203.95860503
• SMILES: C(O)c1c(ccc(c1)F)Br
• Canonical SMILES: OCc1cc(F)ccc1Br
• InChI: InChI=1S/C7H6BrFO/c8-7-2-1-6(9)3-5(7)4-10/h1-3,10H,4H2
• InChIKey: HXGZPMHPSBJMKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-bromo-5-fluorophenyl)methanol
• IUPAC Traditional name: (2-bromo-5-fluorophenyl)methanol
• Synonyms: 2-Bromo-5-fluorobenzyl alcohol; (2-Bromo-5-fluorophenyl)methanol; 2-Bromo-5-fluorobenzyl alcohol; 2-溴-5-氟苄醇

Database IDs

• CAS Number: 202865-66-5
• MDL Number: MFCD00142876
• PubChem SID: 162034789; 24884769
• PubChem CID: 2773349

CALCULATED PROPERTIES

• Acid pKa: 14.628023
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1173506
• LogD (pH = 7.4): 2.1173506
• Log P: 2.1173506
• Molar Refractivity: 40.7131 cm^3
• Polarizability: 15.453967 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91-94 °C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%
• Linear Formula: FC6H3(Br)CH2OH

DETAILS

Sigma Aldrich - 665827

Packaging
1, 5 g in glass bottle