4-bromo-3,5-dimethylbenzaldehyde

• ChemBase ID: 294296
• Molecular Formular: C9H9BrO
• Molecular Mass: 213.07116
• Monoisotopic Mass: 211.98367691
• SMILES: Cc1cc(C=O)cc(C)c1Br
• Canonical SMILES: O=Cc1cc(C)c(c(c1)C)Br
• InChI: InChI=1S/C9H9BrO/c1-6-3-8(5-11)4-7(2)9(6)10/h3-5H,1-2H3
• InChIKey: USONNBCBJMNJIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3,5-dimethylbenzaldehyde
• IUPAC Traditional name: 4-bromo-3,5-dimethylbenzaldehyde
• Synonyms: 4-Bromo-3,5-dimethylbenzaldehyde

Database IDs

• CAS Number: 400822-47-1
• MDL Number: MFCD08063822
• PubChem SID: 180679827
• PubChem CID: 22259686

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4813435
• LogD (pH = 7.4): 3.4813435
• Log P: 3.4813435
• Molar Refractivity: 50.3472 cm^3
• Polarizability: 18.536585 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%