6-bromo-2-hydroxy-3-methoxybenzaldehyde

• ChemBase ID: 147220
• Molecular Formular: C8H7BrO3
• Molecular Mass: 231.04338
• Monoisotopic Mass: 229.95785608
• SMILES: COc1ccc(c(c1O)C=O)Br
• Canonical SMILES: COc1ccc(c(c1O)C=O)Br
• InChI: InChI=1S/C8H7BrO3/c1-12-7-3-2-6(9)5(4-10)8(7)11/h2-4,11H,1H3
• InChIKey: JUPJZUTYDWXZAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-hydroxy-3-methoxybenzaldehyde
• IUPAC Traditional name: 6-bromo-2-hydroxy-3-methoxybenzaldehyde
• Synonyms: 6-Bromo-2-hydroxy-3-methoxybenzaldehyde; 6-溴-2-羟基-3-甲氧基苯甲醛

Database IDs

• CAS Number: 20035-41-0
• MDL Number: MFCD00046152
• PubChem SID: 162241411; 24879338
• PubChem CID: 262237

CALCULATED PROPERTIES

• Acid pKa: 8.334061
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6426337
• LogD (pH = 7.4): 2.595868
• Log P: 2.6432643
• Molar Refractivity: 48.7089 cm^3
• Polarizability: 18.32171 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-105 °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: 98%
• Linear Formula: BrC6H2(OH)(OCH3)CHO

DETAILS

Sigma Aldrich - 553581

Packaging
5, 25 g in glass bottle