4-bromo-2-propoxybenzaldehyde

• ChemBase ID: 291327
• Molecular Formular: C10H11BrO2
• Molecular Mass: 243.09714
• Monoisotopic Mass: 241.99424159
• SMILES: O=Cc1ccc(Br)cc1OCCC
• Canonical SMILES: CCCOc1cc(Br)ccc1C=O
• InChI: InChI=1S/C10H11BrO2/c1-2-5-13-10-6-9(11)4-3-8(10)7-12/h3-4,6-7H,2,5H2,1H3
• InChIKey: UZYDWJLYGWIVCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-propoxybenzaldehyde
• IUPAC Traditional name: 4-bromo-2-propoxybenzaldehyde
• Synonyms: 4-Bromo-2-propoxybenzaldehyde

Database IDs

• CAS Number: 1094555-01-7
• MDL Number: MFCD11619319
• PubChem SID: 180676858
• PubChem CID: 66570697

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1761599
• LogD (pH = 7.4): 3.1761599
• Log P: 3.1761599
• Molar Refractivity: 56.0006 cm^3
• Polarizability: 21.237583 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%