5-bromo-2-(3-methylbutoxy)benzaldehyde

• ChemBase ID: 26014
• Molecular Formular: C12H15BrO2
• Molecular Mass: 271.1503
• Monoisotopic Mass: 270.02554172
• SMILES: c1(c(ccc(c1)Br)OCCC(C)C)C=O
• Canonical SMILES: O=Cc1cc(Br)ccc1OCCC(C)C
• InChI: InChI=1S/C12H15BrO2/c1-9(2)5-6-15-12-4-3-11(13)7-10(12)8-14/h3-4,7-9H,5-6H2,1-2H3
• InChIKey: NKBXANRVXQBCDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(3-methylbutoxy)benzaldehyde
• IUPAC Traditional name: 5-bromo-2-(3-methylbutoxy)benzaldehyde
• Synonyms: 5-Bromo-2-(3-methylbutoxy)benzaldehyde

Database IDs

• CAS Number: 669739-11-1
• MDL Number: MFCD03422447
• PubChem SID: 160989321
• PubChem CID: 3816179

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9077477
• LogD (pH = 7.4): 3.9077477
• Log P: 3.9077477
• Molar Refractivity: 65.1502 cm^3
• Polarizability: 24.87493 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false