4-hydroxy-2-methylbenzaldehyde

• ChemBase ID: 67108
• Molecular Formular: C8H8O2
• Molecular Mass: 136.14792
• Monoisotopic Mass: 136.0524295
• SMILES: C(=O)c1c(cc(cc1)O)C
• Canonical SMILES: O=Cc1ccc(cc1C)O
• InChI: InChI=1S/C8H8O2/c1-6-4-8(10)3-2-7(6)5-9/h2-5,10H,1H3
• InChIKey: JDWWIEFMFPWBST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2-methylbenzaldehyde
• IUPAC Traditional name: 4-hydroxy-2-methylbenzaldehyde
• Synonyms: 4-Hydroxy-2-methylbenzaldehyde; 4-Hydroxy-2-methyl-benzaldehyde

Database IDs

• CAS Number: 41438-18-0
• MDL Number: MFCD04037443
• PubChem SID: 162032844
• PubChem CID: 458185

CALCULATED PROPERTIES

• Acid pKa: 7.4392443
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.89067
• LogD (pH = 7.4): 1.616306
• Log P: 1.8956043
• Molar Refractivity: 39.6641 cm^3
• Polarizability: 14.589216 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.942

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%