5-bromo-2-methylbenzaldehyde

• ChemBase ID: 68995
• Molecular Formular: C8H7BrO
• Molecular Mass: 199.04458
• Monoisotopic Mass: 197.96802684
• SMILES: C(=O)c1c(ccc(c1)Br)C
• Canonical SMILES: O=Cc1cc(Br)ccc1C
• InChI: InChI=1S/C8H7BrO/c1-6-2-3-8(9)4-7(6)5-10/h2-5H,1H3
• InChIKey: YILPAIKZHXATHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methylbenzaldehyde
• IUPAC Traditional name: 5-bromo-2-methylbenzaldehyde
• Synonyms: 5-Bromo-2-methylbenzaldehyde

Database IDs

• CAS Number: 90050-59-2
• MDL Number: MFCD05662390
• PubChem SID: 162034725
• PubChem CID: 10420289

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9679222
• LogD (pH = 7.4): 2.9679222
• Log P: 2.9679222
• Molar Refractivity: 45.306 cm^3
• Polarizability: 16.79157 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%