(3-bromo-5-formyl-2-methoxyphenyl)boronic acid

• ChemBase ID: 140526
• Molecular Formular: C8H8BBrO4
• Molecular Mass: 258.86172
• Monoisotopic Mass: 257.96990114
• SMILES: B(c1cc(cc(c1OC)Br)C=O)(O)O
• Canonical SMILES: COc1c(Br)cc(cc1B(O)O)C=O
• InChI: InChI=1S/C8H8BBrO4/c1-14-8-6(9(12)13)2-5(4-11)3-7(8)10/h2-4,12-13H,1H3
• InChIKey: UUPRSFVSYMWVRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromo-5-formyl-2-methoxyphenyl)boronic acid
• IUPAC Traditional name: 3-bromo-5-formyl-2-methoxyphenylboronic acid
• Synonyms: 3-Bromo-5-formyl-2-methoxyphenylboronic acid; 3-溴-5-甲酰基-2-甲氧基苯硼酸

Database IDs

• CAS Number: 1072951-80-4
• MDL Number: MFCD09265141
• PubChem SID: 162234770; 24885583
• PubChem CID: 16218358

CALCULATED PROPERTIES

• Acid pKa: 8.227044
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.853591
• LogD (pH = 7.4): 1.794403
• Log P: 1.8544
• Molar Refractivity: 51.2735 cm^3
• Polarizability: 20.92082 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200-211 °C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 22-26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 3
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C8H8BBrO4

DETAILS

Sigma Aldrich - 680664

General description
May contain varying amounts of anhydride.
Packaging
1 g in glass bottle