5-bromo-2-hydroxy-3-methoxybenzaldehyde

• ChemBase ID: 78847
• Molecular Formular: C8H7BrO3
• Molecular Mass: 231.04338
• Monoisotopic Mass: 229.95785608
• SMILES: O=Cc1c(c(cc(c1)Br)OC)O
• Canonical SMILES: COc1cc(Br)cc(c1O)C=O
• InChI: InChI=1S/C8H7BrO3/c1-12-7-3-6(9)2-5(4-10)8(7)11/h2-4,11H,1H3
• InChIKey: MMFKBTPDEVLIOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-hydroxy-3-methoxybenzaldehyde
• IUPAC Traditional name: 5-bromo-2-hydroxy-3-methoxybenzaldehyde
• Synonyms: 5-bromo-2-hydroxy-3-methoxybenzaldehyde; 5-Bromo-3-methoxysalicylaldehyde; 5-Bromo-2-hydroxy-3-methoxybenzaldehyde; 5-Bromo-2-hydroxy-3-methoxybenzaldehyde; 5-Bromo-o-vanillin; 5-Bromo-3-methoxysalicylaldehyde; 5-溴-3-甲氧基水杨醛; 5-溴-2-羟基-3-甲氧基苯甲醛; 5-溴-3-甲氧基水杨醛

Database IDs

• CAS Number: 5034-74-2
• MDL Number: MFCD00016593
• Beilstein Number: 2328601
• PubChem SID: 162043610; 24865528
• PubChem CID: 262238

CALCULATED PROPERTIES

• Acid pKa: 8.493798
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6428275
• LogD (pH = 7.4): 2.609894
• Log P: 2.6432643
• Molar Refractivity: 48.7089 cm^3
• Polarizability: 18.319248 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-127 °C(lit.); 127-131°C

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: BrC6H2(OH)(OCH3)CHO

DETAILS

Sigma Aldrich - 410470

Packaging
25 g in glass bottle