2-bromo-3-hydroxy-4-methoxybenzaldehyde

• ChemBase ID: 150817
• Molecular Formular: C8H7BrO3
• Molecular Mass: 231.04338
• Monoisotopic Mass: 229.95785608
• SMILES: COc1ccc(c(c1O)Br)C=O
• Canonical SMILES: COc1ccc(c(c1O)Br)C=O
• InChI: InChI=1S/C8H7BrO3/c1-12-6-3-2-5(4-10)7(9)8(6)11/h2-4,11H,1H3
• InChIKey: QPDFBPIHEDAUKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-hydroxy-4-methoxybenzaldehyde
• IUPAC Traditional name: 2-bromo-3-hydroxy-4-methoxybenzaldehyde
• Synonyms: 2-Bromo-3-hydroxy-4-methoxybenzaldehyde; 2-Bromoisovanillin; 2-Bromo-3-hydroxy-p-anisaldehyde; 2-Bromo-3-hydroxy-4-methoxybenzaldehyde; 2-Bromo-3-formyl-6-methoxyphenol; NSC 12212; NSC 139143; Bromovanin; 2-溴-3-羟基-4-甲氧基苯甲醛

Database IDs

• CAS Number: 2973-58-2
• MDL Number: MFCD02380230
• PubChem SID: 162244977; 24871450
• PubChem CID: 224011

CALCULATED PROPERTIES

• Acid pKa: 8.105271
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9921966
• LogD (pH = 7.4): 1.9158223
• Log P: 1.9932642
• Molar Refractivity: 48.7089 cm^3
• Polarizability: 18.326445 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Off-White Solid
• Melting Point: 202-207 °C(lit.)

Safety Information

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

Product Information

• Purity: 97%
• Linear Formula: BrC6H2(OH)(OCH3)CHO

DETAILS

Sigma Aldrich - 478075

Packaging
5, 25 g in glass bottle

Toronto Research Chemicals - B689000

Taspine intermediate.

REFERENCES

• Yan, Y., et al.: Int. J. Oncol., 29, 1167 (2006)
• Zhang, J., et al.: Eur. J. Med. Chem., 45, 2798 (2006)