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

• ChemBase ID: 40382
• Molecular Formular: C12H14BrNO
• Molecular Mass: 268.14966
• Monoisotopic Mass: 267.02587607
• SMILES: c1(N2CCCCC2)c(ccc(c1)Br)C=O
• Canonical SMILES: O=Cc1ccc(cc1N1CCCCC1)Br
• InChI: InChI=1S/C12H14BrNO/c13-11-5-4-10(9-15)12(8-11)14-6-2-1-3-7-14/h4-5,8-9H,1-3,6-7H2
• InChIKey: XXUZQWXJQVBTTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-(piperidin-1-yl)benzaldehyde
• IUPAC Traditional name: 4-bromo-2-(piperidin-1-yl)benzaldehyde
• Synonyms: 4-Bromo-2-piperidin-1-ylbenzaldehyde; 4-Bromo-2-piperidinobenzenecarbaldehyde

Database IDs

• CAS Number: 643094-36-4
• MDL Number: MFCD08276958
• PubChem SID: 162045145
• PubChem CID: 22171590

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4128869
• LogD (pH = 7.4): 3.4129105
• Log P: 3.4129107
• Molar Refractivity: 66.8354 cm^3
• Polarizability: 24.600874 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

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

Product Information

• Purity: >95%