3-bromo-5-ethoxy-4-hydroxybenzaldehyde

• ChemBase ID: 11212
• Molecular Formular: C9H9BrO3
• Molecular Mass: 245.06996
• Monoisotopic Mass: 243.97350615
• SMILES: c1(c(cc(cc1OCC)C=O)Br)O
• Canonical SMILES: CCOc1cc(C=O)cc(c1O)Br
• InChI: InChI=1S/C9H9BrO3/c1-2-13-8-4-6(5-11)3-7(10)9(8)12/h3-5,12H,2H2,1H3
• InChIKey: GWEFTCNMUHHQLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-ethoxy-4-hydroxybenzaldehyde
• IUPAC Traditional name: 3-bromo-5-ethoxy-4-hydroxybenzaldehyde
• Synonyms: 3-Bromo-5-ethoxy-4-hydroxybenzaldehyde; 3-Bromo-5-ethoxy-4-hydroxybenzaldehyde; 3-Bromo-5-ethoxy-4-hydroxy-benzaldehyde; 3-溴-5-乙氧基-4-羟基苯甲醛

Database IDs

• CAS Number: 3111-37-3
• MDL Number: MFCD00173904
• PubChem SID: 160974519
• PubChem CID: 612496

CALCULATED PROPERTIES

• Acid pKa: 6.505743
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3095582
• LogD (pH = 7.4): 1.4313543
• Log P: 2.3500721
• Molar Refractivity: 53.4575 cm^3
• Polarizability: 20.123507 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C; 141-143°C
• Hydrophobicity(logP): 2.47

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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: 95%; 97%