3-hydroxy-2-methylbenzaldehyde

• ChemBase ID: 289222
• Molecular Formular: C8H8O2
• Molecular Mass: 136.14792
• Monoisotopic Mass: 136.0524295
• SMILES: O=Cc1cccc(O)c1C
• Canonical SMILES: O=Cc1cccc(c1C)O
• InChI: InChI=1S/C8H8O2/c1-6-7(5-9)3-2-4-8(6)10/h2-5,10H,1H3
• InChIKey: ZRYCRPNCXLQHPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2-methylbenzaldehyde
• IUPAC Traditional name: 3-hydroxy-2-methylbenzaldehyde
• Synonyms: 3-Hydroxy-2-methylbenzaldehyde

Database IDs

• CAS Number: 90111-15-2
• PubChem SID: 180674753
• PubChem CID: 585876

CALCULATED PROPERTIES

• Acid pKa: 9.3866205
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8955482
• LogD (pH = 7.4): 1.8911748
• Log P: 1.8956043
• Molar Refractivity: 39.6641 cm^3
• Polarizability: 14.590544 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%