4-bromo-3-methylbenzaldehyde

• ChemBase ID: 70377
• Molecular Formular: C8H7BrO
• Molecular Mass: 199.04458
• Monoisotopic Mass: 197.96802684
• SMILES: C(=O)c1cc(c(cc1)Br)C
• Canonical SMILES: O=Cc1ccc(c(c1)C)Br
• InChI: InChI=1S/C8H7BrO/c1-6-4-7(5-10)2-3-8(6)9/h2-5H,1H3
• InChIKey: YBXGUHGVNUFFJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 78775-11-8
• MDL Number: MFCD07787170
• PubChem SID: 162036097
• PubChem CID: 10921521

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: 16.792068 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.98

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%