3-bromo-5-fluorophenol

• ChemBase ID: 17872
• Molecular Formular: C6H4BrFO
• Molecular Mass: 190.9977632
• Monoisotopic Mass: 189.94295497
• SMILES: c1(cc(cc(c1)O)Br)F
• Canonical SMILES: Oc1cc(F)cc(c1)Br
• InChI: InChI=1S/C6H4BrFO/c7-4-1-5(8)3-6(9)2-4/h1-3,9H
• InChIKey: JCPJGUPQZDEZQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-fluorophenol
• IUPAC Traditional name: 3-bromo-5-fluorophenol
• Synonyms: 3-Bromo-5-fluorophenol; 3-Bromo-5-fluorophenol; 3-溴-5-氟苯酚

Database IDs

• CAS Number: 433939-27-6
• MDL Number: MFCD07783710
• PubChem SID: 160981179
• PubChem CID: 21904636

CALCULATED PROPERTIES

• Acid pKa: 7.912348
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5794692
• LogD (pH = 7.4): 2.4656458
• Log P: 2.581135
• Molar Refractivity: 35.8781 cm^3
• Polarizability: 13.665093 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36-40 °C
• Flash Point: >110 °C; >230 °F
• Hydrophobicity(logP): 2.882

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C6H4BrFO

DETAILS

Sigma Aldrich - 675857

Packaging
5 g in glass bottle