3-bromo-2-hydroxy-5-methylbenzaldehyde

• ChemBase ID: 248923
• Molecular Formular: C8H7BrO2
• Molecular Mass: 215.04398
• Monoisotopic Mass: 213.96294146
• SMILES: c1(c(c(cc(c1)C)Br)O)C=O
• Canonical SMILES: O=Cc1cc(C)cc(c1O)Br
• InChI: InChI=1S/C8H7BrO2/c1-5-2-6(4-10)8(11)7(9)3-5/h2-4,11H,1H3
• InChIKey: LCZDQTSSLMAXCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-hydroxy-5-methylbenzaldehyde
• IUPAC Traditional name: 3-bromo-2-hydroxy-5-methylbenzaldehyde
• Synonyms: 3-bromo-2-hydroxy-5-methylbenzaldehyde

Database IDs

• CAS Number: 33172-54-2
• MDL Number: MFCD00275688
• PubChem SID: 164304833
• PubChem CID: 2757015

CALCULATED PROPERTIES

• Acid pKa: 7.4273224
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3092926
• LogD (pH = 7.4): 3.0299098
• Log P: 3.3143568
• Molar Refractivity: 47.2869 cm^3
• Polarizability: 17.490473 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): 3.036

Product Information

• Purity: 95%; 95+%