3-bromo-5-methylbenzaldehyde

• ChemBase ID: 287734
• Molecular Formular: C8H7BrO
• Molecular Mass: 199.04458
• Monoisotopic Mass: 197.96802684
• SMILES: O=Cc1cc(C)cc(Br)c1
• Canonical SMILES: O=Cc1cc(C)cc(c1)Br
• InChI: InChI=1S/C8H7BrO/c1-6-2-7(5-10)4-8(9)3-6/h2-5H,1H3
• InChIKey: DMSLPBFUZSQMQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-methylbenzaldehyde
• IUPAC Traditional name: 3-bromo-5-methylbenzaldehyde
• Synonyms: 3-Bromo-5-methylbenzaldehyde

Database IDs

• CAS Number: 188813-04-9
• MDL Number: MFCD09836680
• PubChem SID: 180673265
• PubChem CID: 16641083

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: 16.791027 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%