2-bromo-4-tert-butylbenzaldehyde

• ChemBase ID: 796702
• Molecular Formular: C11H13BrO
• Molecular Mass: 241.12432
• Monoisotopic Mass: 240.01497704
• SMILES: c1(c(cc(cc1)C(C)(C)C)Br)C=O
• Canonical SMILES: O=Cc1ccc(cc1Br)C(C)(C)C
• InChI: InChI=1S/C11H13BrO/c1-11(2,3)9-5-4-8(7-13)10(12)6-9/h4-7H,1-3H3
• InChIKey: WVCSDKHZXVXDMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-tert-butylbenzaldehyde
• IUPAC Traditional name: 2-bromo-4-tert-butylbenzaldehyde
• Synonyms: 2-BroMo-4-(tert-butyl)benzaldehyde

Database IDs

• CAS Number: 246139-77-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.999557
• LogD (pH = 7.4): 3.999557
• Log P: 3.999557
• Molar Refractivity: 58.9307 cm^3
• Polarizability: 22.246962 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%