2-hydroxy-4-methoxybenzaldehyde

• ChemBase ID: 67498
• Molecular Formular: C8H8O3
• Molecular Mass: 152.14732
• Monoisotopic Mass: 152.04734412
• SMILES: C(=O)c1c(cc(cc1)OC)O
• Canonical SMILES: COc1ccc(c(c1)O)C=O
• InChI: InChI=1S/C8H8O3/c1-11-7-3-2-6(5-9)8(10)4-7/h2-5,10H,1H3
• InChIKey: WZUODJNEIXSNEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-4-methoxybenzaldehyde
• IUPAC Traditional name: 2-hydroxy-4-methoxybenzaldehyde
• Synonyms: 2-Hydroxy-4-methoxybenzaldehyde; 4-Methoxysalicylaldehyde; 2-Hydroxy-4-methoxybenzaldehyde; 2-Hydroxy-p-anisaldehyde; 2-Formyl-5-methoxyphenol; 4-Formyl-3-hydroxyanisole; 4-甲氧基水杨醛; 2-羟基-4-甲氧基苯甲醛

Database IDs

• CAS Number: 673-22-3
• EC Number: 211-604-0
• MDL Number: MFCD00003327
• Beilstein Number: 1072443
• PubChem SID: 24879459; 24849887; 162033233
• PubChem CID: 69600

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8738468
• LogD (pH = 7.4): 1.8246818
• Log P: 1.8745116
• Molar Refractivity: 41.0861 cm^3
• Polarizability: 15.363668 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 8.311417

PROPERTIES

Physical Property

• Melting Point: 40-44°C; 41 - 43°C; 41-43 °C(lit.); 41-43°C; 41-44 °C
• Flash Point: >110°C(230°F); 113 °C; 235 °F; 235.4 °F
• Hydrophobicity(logP): 1.904

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant
• RTECS: BZ2810000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 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: ≥98.0% (GC); 95%; 95+%; 97%; 98%; 99%
• Grade: purum
• Linear Formula: HOC6H3(OCH3)CHO

DETAILS

Sigma Aldrich - 160695

Packaging
5, 25 g in glass bottle

REFERENCES

• Condensation with t-butyl acrylate results in cyclization to t-butyl 7-methoxychromene-3-carboxylate: J. Med. Chem., 36, 3580 (1993):
  
• With (Ethoxycarbonylmethylene)triphenylphosphorane, A12896, in N,N-diethylaniline cyclization to 7-methoxycoumarin occurs: Heterocycles, 39, 613 (1994).