3-bromo-4-methylbenzaldehyde

• ChemBase ID: 56223
• Molecular Formular: C8H7BrO
• Molecular Mass: 199.04458
• Monoisotopic Mass: 197.96802684
• SMILES: c1(c(ccc(c1)C=O)C)Br
• Canonical SMILES: O=Cc1ccc(c(c1)Br)C
• InChI: InChI=1S/C8H7BrO/c1-6-2-3-7(5-10)4-8(6)9/h2-5H,1H3
• InChIKey: WTXXUAHMTVAQHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-methylbenzaldehyde
• IUPAC Traditional name: 3-bromo-4-methylbenzaldehyde
• Synonyms: 3-Bromo-4-methylbenzaldehyde

Database IDs

• CAS Number: 36276-24-1
• MDL Number: MFCD04971197
• PubChem SID: 162060986
• PubChem CID: 816765

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: 16.792168 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 52°C
• Hydrophobicity(logP): 2.98

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%