2-hydroxy-5-methylbenzaldehyde

• ChemBase ID: 68237
• Molecular Formular: C8H8O2
• Molecular Mass: 136.14792
• Monoisotopic Mass: 136.0524295
• SMILES: C(=O)c1c(ccc(c1)C)O
• Canonical SMILES: O=Cc1cc(C)ccc1O
• InChI: InChI=1S/C8H8O2/c1-6-2-3-8(10)7(4-6)5-9/h2-5,10H,1H3
• InChIKey: ILEIUTCVWLYZOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-methylbenzaldehyde
• IUPAC Traditional name: 2-hydroxy-5-methylbenzaldehyde
• Synonyms: 2,5-Cresotaldehyde; 2-Hydroxy-5-methylbenzaldehyde; 2-Hydroxy-5-methylbenzaldehyde; 5-Methylsalicylaldehyde; 5-Methylsalicylaldehyde; 5-Methylsalicylaldehyde; 5-甲基水杨醛; 2-羟基-5-甲基苯甲醛; 5-甲基水杨醛

Database IDs

• CAS Number: 613-84-3
• EC Number: 210-357-6
• MDL Number: MFCD00274297
• Beilstein Number: 2040673
• PubChem SID: 24885889; 162033969; 24868951
• PubChem CID: 69184

CALCULATED PROPERTIES

• Acid pKa: 8.753587
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5453637
• LogD (pH = 7.4): 2.5269086
• Log P: 2.5456042
• Molar Refractivity: 39.6641 cm^3
• Polarizability: 14.590262 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 57°C; 54-57 °C; 54-57 °C(lit.); 54-57°C
• Boiling Point: 217 °C(lit.); 217°C
• Hydrophobicity(logP): 2.312

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (GC); 95%; 95+%; 97%; 98%
• Grade: purum
• Linear Formula: HOC6H3(CH3)CHO

DETAILS

Sigma Aldrich - 454664

Packaging
1, 5 g in glass bottle