2-hydroxy-3-methylbenzaldehyde

• ChemBase ID: 91325
• Molecular Formular: C8H8O2
• Molecular Mass: 136.14792
• Monoisotopic Mass: 136.0524295
• SMILES: O=Cc1c(c(ccc1)C)O
• Canonical SMILES: O=Cc1cccc(c1O)C
• InChI: InChI=1S/C8H8O2/c1-6-3-2-4-7(5-9)8(6)10/h2-5,10H,1H3
• InChIKey: IPPQNXSAJZOTJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3-methylbenzaldehyde
• IUPAC Traditional name: 2-hydroxy-3-methylbenzaldehyde
• Synonyms: 2-Hydroxy-3-methylbenzaldehyde; 2,3-Cresotaldehyde; 2-Hydroxy-3-methylbenzaldehyde; 3-Methylsalicylaldehyde; 2-Hydroxy-3-methylbenzaldehyde; 3-Methylsalicylaldehyde; 2-羟基-3-甲基苯甲醛; 3-甲基水杨醛; 2-羟基-3-甲基苯甲醛; 3-甲基水杨醛

Database IDs

• CAS Number: 824-42-0
• MDL Number: MFCD00040798
• Beilstein Number: 1099377
• PubChem SID: 24885888; 24868130; 162078029
• PubChem CID: 522777

CALCULATED PROPERTIES

• Acid pKa: 8.77496
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5453753
• LogD (pH = 7.4): 2.5277874
• Log P: 2.5456042
• Molar Refractivity: 39.6641 cm^3
• Polarizability: 14.591711 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 204 °C/730 mmHg(lit.)
• Flash Point: 188.6 °F; 87 °C
• Density: 1.123 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.564; n20/D 1.564(lit.)
• Hydrophobicity(logP): 2.262

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥95.0% (GC); 95%; 98%
• Grade: purum
• Linear Formula: HOC6H3(CH3)CHO

DETAILS

Sigma Aldrich - 444553

Packaging
1, 5 g in glass bottle