3-bromo-4-ethoxy-5-methoxybenzaldehyde

• ChemBase ID: 26107
• Molecular Formular: C10H11BrO3
• Molecular Mass: 259.09654
• Monoisotopic Mass: 257.98915621
• SMILES: c1(c(cc(cc1OC)C=O)Br)OCC
• Canonical SMILES: CCOc1c(Br)cc(cc1OC)C=O
• InChI: InChI=1S/C10H11BrO3/c1-3-14-10-8(11)4-7(6-12)5-9(10)13-2/h4-6H,3H2,1-2H3
• InChIKey: UYORHVZNGJVQCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-ethoxy-5-methoxybenzaldehyde
• IUPAC Traditional name: 3-bromo-4-ethoxy-5-methoxybenzaldehyde
• Synonyms: 3-Bromo-4-ethoxy-5-methoxybenzaldehyde; 3-Bromo-4-ethoxy-5-methoxy-benzaldehyde

Database IDs

• CAS Number: 90109-65-2
• MDL Number: MFCD02256495
• PubChem SID: 160989414
• PubChem CID: 733086

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4959662
• LogD (pH = 7.4): 2.4959662
• Log P: 2.4959662
• Molar Refractivity: 57.9398 cm^3
• Polarizability: 21.994091 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 2.628

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%