5-bromo-2-(piperidin-1-yl)benzaldehyde

• ChemBase ID: 40381
• Molecular Formular: C12H14BrNO
• Molecular Mass: 268.14966
• Monoisotopic Mass: 267.02587607
• SMILES: c1(c(N2CCCCC2)ccc(c1)Br)C=O
• Canonical SMILES: O=Cc1cc(Br)ccc1N1CCCCC1
• InChI: InChI=1S/C12H14BrNO/c13-11-4-5-12(10(8-11)9-15)14-6-2-1-3-7-14/h4-5,8-9H,1-3,6-7H2
• InChIKey: YFNSDOXNCJMVHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(piperidin-1-yl)benzaldehyde
• IUPAC Traditional name: 5-bromo-2-(piperidin-1-yl)benzaldehyde
• Synonyms: 5-Bromo-2-piperidinobenzenecarbaldehyde; 5-Bromo-2-piperidin-1-ylbenzaldehyde

Database IDs

• CAS Number: 742099-33-8
• MDL Number: MFCD08276957
• PubChem SID: 162045144
• PubChem CID: 23091138

CALCULATED PROPERTIES

• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4120145
• LogD (pH = 7.4): 3.4128995
• Log P: 3.4129107
• Molar Refractivity: 66.8354 cm^3
• Polarizability: 24.60084 Å^3

PROPERTIES

Physical Property

• Melting Point: 72 - 75 °C; 72-75°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%