2-hydroxy-4-methylbenzaldehyde

• ChemBase ID: 91324
• Molecular Formular: C8H8O2
• Molecular Mass: 136.14792
• Monoisotopic Mass: 136.0524295
• SMILES: O=Cc1c(cc(cc1)C)O
• Canonical SMILES: O=Cc1ccc(cc1O)C
• InChI: InChI=1S/C8H8O2/c1-6-2-3-7(5-9)8(10)4-6/h2-5,10H,1H3
• InChIKey: JODRRPJMQDFCBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-4-methylbenzaldehyde
• IUPAC Traditional name: 2-hydroxy-4-methylbenzaldehyde
• Synonyms: 3-Methylsalicylaldehyde; 2-Hydroxy-4-methylbenzaldehyde; 4-Methylsalicylaldehyde; 2-Hydroxy-4-methylbenzaldehyde; 2-羟基-4-甲基苯甲醛

Database IDs

• CAS Number: 698-27-1
• EC Number: 211-813-7
• MDL Number: MFCD00799550
• PubChem SID: 162078028; 24901846
• PubChem CID: 61200
• FEMA ID: 3697
• Council of Europe Number: 2130
• Flavis Number: 5.091

CALCULATED PROPERTIES

• Acid pKa: 8.502519
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5451758
• LogD (pH = 7.4): 2.5128345
• Log P: 2.5456042
• Molar Refractivity: 39.6641 cm^3
• Polarizability: 14.59081 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-61 °C(lit.); 58-62°C
• Boiling Point: 222-223°C

Safety Information

• Storage Warning: Air Sensitive; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98%; 97%; 97+%
• Grade: Kosher
• Linear Formula: HOC6H3(CH3)CHO

DETAILS

Sigma Aldrich - W369705

Packaging
1 kg in poly bottle
1 sample in glass bottle
25, 100 g in poly bottle