2,3-dibromo-4-hydroxy-5-methoxybenzaldehyde

• ChemBase ID: 295673
• Molecular Formular: C8H6Br2O3
• Molecular Mass: 309.93944
• Monoisotopic Mass: 307.86836805
• SMILES: COc1cc(c(c(c1O)Br)Br)C=O
• Canonical SMILES: COc1cc(C=O)c(c(c1O)Br)Br
• InChI: InChI=1S/C8H6Br2O3/c1-13-5-2-4(3-11)6(9)7(10)8(5)12/h2-3,12H,1H3
• InChIKey: WKLKGSHBXNPUDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dibromo-4-hydroxy-5-methoxybenzaldehyde
• IUPAC Traditional name: 2,3-dibromo-4-hydroxy-5-methoxybenzaldehyde
• Synonyms: 5,6-Dibromovanillin; 2,3-Dibromo-4-hydroxy-5-methoxybenzaldehyde; 2,3-二溴-4-羟基-5-甲氧基苯甲醛

Database IDs

• CAS Number: 2973-75-3
• MDL Number: MFCD00016978
• Beilstein Number: 1968576
• PubChem SID: 180681204
• PubChem CID: 520452

CALCULATED PROPERTIES

• Acid pKa: 5.912412
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6214511
• LogD (pH = 7.4): 1.3645024
• Log P: 2.7620168
• Molar Refractivity: 56.3317 cm^3
• Polarizability: 21.457129 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213-217°C

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%