3-(3-bromophenyl)propanal

• ChemBase ID: 804539
• Molecular Formular: C9H9BrO
• Molecular Mass: 213.07116
• Monoisotopic Mass: 211.98367691
• SMILES: C(=O)CCc1cc(ccc1)Br
• Canonical SMILES: O=CCCc1cccc(c1)Br
• InChI: InChI=1S/C9H9BrO/c10-9-5-1-3-8(7-9)4-2-6-11/h1,3,5-7H,2,4H2
• InChIKey: ZULVLUNCIBAQRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-bromophenyl)propanal
• IUPAC Traditional name: 3-(3-bromophenyl)propanal
• Synonyms: 3-(3-BROMOPHENYL)PROPANAL

Database IDs

• CAS Number: 210115-30-3

CALCULATED PROPERTIES

• Acid pKa: 17.34201
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6656992
• LogD (pH = 7.4): 2.6656992
• Log P: 2.6656992
• Molar Refractivity: 48.664 cm^3
• Polarizability: 18.693668 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%