2-bromophenol

• ChemBase ID: 4153
• Molecular Formular: C6H5BrO
• Molecular Mass: 173.0073
• Monoisotopic Mass: 171.95237678
• SMILES: Oc1ccccc1Br
• Canonical SMILES: Oc1ccccc1Br
• InChI: InChI=1S/C6H5BrO/c7-5-3-1-2-4-6(5)8/h1-4,8H
• InChIKey: VADKRMSMGWJZCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromophenol
• IUPAC Traditional name: bromophenol; 2-bromophenol
• Synonyms: 2-Bromophenol; 2-Bromfenol; Bromophenol; o-bromophenol; o-bromo-phenol; 2-bromophenol; 1-Bromo-2-hydroxybenzene; 2-Bromophenol 97%; o-BROMOPHENOL; 2-溴苯酚

Database IDs

• CAS Number: 95-56-7
• EC Number: 202-432-7
• MDL Number: MFCD00002146
• Beilstein Number: 1905115
• Merck Index: 141428
• PubChem SID: 160967585; 46504642; 24847983; 24862971; 24850832
• PubChem CID: 7244

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.155259
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.43748
• LogD (pH = 7.4): 2.368648
• Log P: 2.4384332
• Molar Refractivity: 35.6617 cm^3
• Polarizability: 13.7880945 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.52
• LOG S: -1.36
• Solubility (Water): 7.60e+00 g/l

PROPERTIES

Physical Property

• Melting Point: 3-7 °C(lit.); 5°C
• Boiling Point: 194-195°C; 195 °C(lit.); 84-86°C
• Flash Point: 107.6 °F; 42 °C; 89°C(192°F)
• Density: 1.492 g/mL at 25 °C(lit.); 1.6235 g/mL at 25 °C; 1.636
• Refractive Index: 1.5890; n20/D 1.589; n20/D 1.589(lit.)

Safety Information

• Storage Warning: Harmful/Light Sensitive/Store under Argon; Light Sensitive
• RTECS: SJ7875000
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: 1993; UN3082
• German water hazard class: 3
• Hazard Class: 3; 9
• Packing Group: 3; III
• Risk Statements: 10-22-36/37/38; 21/22-36/37/38-50
• Safety Statements: 16-36/37/39; 26-36/37-61
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-H315-H319-H335-H400; H400-H302-H312-H315-H319-H335-H227
• GHS Precautionary statements: P261-P273-P305 + P351 + P338; P261-P280H-P273-P305+P351+P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Pharmacology Properties

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

Product Information

• Purity: ≥99.0% (HPLC); 98%
• Grade: analytical standard, for environmental analysis; purum
• Linear Formula: BrC6H4OH

DETAILS

MP Biomedicals - 05215711

MP Biomedicals Rare Chemical collection

DrugBank - DB04586

• Drug Groups: experimental
• Toxicity: Oral, mouse: LD₅₀ = 652 mg/kg

Sigma Aldrich - 130915

Packaging
1, 10, 50 g in glass bottle

REFERENCES

• Reacts with n-BuLi to give a dilithio derivative, which reacts with electrophiles at carbon in a useful synthesis of ortho-substituted phenols: J. Org. Chem., 49, 5267 (1984).