2-bromo-5-methylbenzaldehyde

• ChemBase ID: 70779
• Molecular Formular: C8H7BrO
• Molecular Mass: 199.04458
• Monoisotopic Mass: 197.96802684
• SMILES: C(=O)c1c(ccc(c1)C)Br
• Canonical SMILES: O=Cc1cc(C)ccc1Br
• InChI: InChI=1S/C8H7BrO/c1-6-2-3-8(9)7(4-6)5-10/h2-5H,1H3
• InChIKey: UWGFRLQHWDMILE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 90221-55-9
• MDL Number: MFCD08669550
• PubChem SID: 162036489
• PubChem CID: 11845896

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: 16.793465 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+%