3-bromophenol

• ChemBase ID: 7901
• Molecular Formular: C6H5BrO
• Molecular Mass: 173.0073
• Monoisotopic Mass: 171.95237678
• SMILES: c1ccc(cc1O)Br
• Canonical SMILES: Oc1cccc(c1)Br
• InChI: InChI=1S/C6H5BrO/c7-5-2-1-3-6(8)4-5/h1-4,8H
• InChIKey: MNOJRWOWILAHAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromophenol
• IUPAC Traditional name: M-bromophenol
• Synonyms: 3-Bromo-phenol; m-Bromophenol; 3-Bromophenol; m-BROMOPHENOL; 3-Bromophenol; 3-溴苯酚

Database IDs

• CAS Number: 591-20-8
• EC Number: 209-706-5
• MDL Number: MFCD00002253
• Beilstein Number: 1853950
• Merck Index: 141428
• PubChem SID: 160971208; 24862808; 24846532; 24850841
• PubChem CID: 11563

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 2.4382522
• LogD (pH = 7.4): 2.4242995
• Log P: 2.4384332
• Molar Refractivity: 35.6617 cm^3
• Polarizability: 13.781391 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 8.877695
• H Acceptors: 1

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethanol
• Apperance: Low-Melting Pale Yellow Semi-Solid
• Melting Point: 28-32 °C; 28-32 °C(lit.); 28-32°C; 28-32°C; 30-32°C
• Boiling Point: 235-236°C; 236 °C(lit.); 236°C
• Flash Point: >110°C(230°F)
• Density: 1.63
• Refractive Index: 1.5972

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Air Sensitive/Store under Argon; IRRITANT, LIGHT SENSITIVE, AIR SENSITIVE; Light Sensitive
• RTECS: SJ7874900
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 21/22-36/37/38; 36/37/38
• Safety Statements: 26-36/37; 26-36/39
• TSCA Listed: true; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280H-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: human ... ALOX12(239), ALOX15(246)

Product Information

• Purity: ≥97.5% (HPLC); 97%; 98%
• Grade: analytical standard, for environmental analysis; purum
• Linear Formula: BrC6H4OH

DETAILS

MP Biomedicals - 05203763

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 101079

Packaging
10, 25, 100 g in glass bottle

Sigma Aldrich - 18000

Caution
may form a subcooled melt

Toronto Research Chemicals - B686360

Inhibitor of enzyme.

REFERENCES

• Segraves, E.K., et al.: J. Med. Chem. 47, 4060 (2004)