4-hydroxy-3-methylbenzaldehyde

• ChemBase ID: 69612
• Molecular Formular: C8H8O2
• Molecular Mass: 136.14792
• Monoisotopic Mass: 136.0524295
• SMILES: C(=O)c1cc(c(cc1)O)C
• Canonical SMILES: O=Cc1ccc(c(c1)C)O
• InChI: InChI=1S/C8H8O2/c1-6-4-7(5-9)2-3-8(6)10/h2-5,10H,1H3
• InChIKey: BAKYASSDAXQKKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 15174-69-3
• MDL Number: MFCD00012360
• PubChem SID: 162035338; 24859050
• PubChem CID: 139901

CALCULATED PROPERTIES

• Acid pKa: 7.685507
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8927978
• LogD (pH = 7.4): 1.7156701
• Log P: 1.8956043
• Molar Refractivity: 39.6641 cm^3
• Polarizability: 14.589269 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-120 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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: 95+%; 97%
• Linear Formula: HOC6H3(CH3)CHO

DETAILS

Sigma Aldrich - 316911

Packaging
1 g in glass bottle