4-hydroxy-2-methoxybenzaldehyde

• ChemBase ID: 34825
• Molecular Formular: C8H8O3
• Molecular Mass: 152.14732
• Monoisotopic Mass: 152.04734412
• SMILES: c1(c(ccc(c1)O)C=O)OC
• Canonical SMILES: COc1cc(O)ccc1C=O
• InChI: InChI=1S/C8H8O3/c1-11-8-4-7(10)3-2-6(8)5-9/h2-5,10H,1H3
• InChIKey: WBIZZNFQJPOKDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2-methoxybenzaldehyde
• IUPAC Traditional name: 4-hydroxy-2-methoxybenzaldehyde
• Synonyms: 4-Hydroxy-2-methoxybenzaldehyde; 4-Hydroxy-2-methoxybenzaldehyde; 4-Hydroxy-o-anisaldehyde; 2-Formyl-5-hydroxyanisole; 4-Formyl-3-methoxyphenol; 4-Hydroxy-2-methoxybenzaldehyde 98%; 4-羟基-邻茴香醛; 4-羟基-2-甲氧基苯甲醛

Database IDs

• CAS Number: 18278-34-7
• MDL Number: MFCD00051964
• Beilstein Number: 2045122
• PubChem SID: 24879461; 160998132
• PubChem CID: 519541

CALCULATED PROPERTIES

• Acid pKa: 7.3680034
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2187059
• LogD (pH = 7.4): 0.91037947
• Log P: 1.2245116
• Molar Refractivity: 41.0861 cm^3
• Polarizability: 15.363701 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156-160°C; 158-159°C; 158-161 °C
• Hydrophobicity(logP): 1.534

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• 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% (HPLC); 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C8H8O3

DETAILS

Sigma Aldrich - 55543

Packaging
1 g in poly tube
5 g in poly bottle

Toronto Research Chemicals - H946030

A useful intermediate in the sythesis of solid phase supports for the preparation of fully protected peptide fragments.

REFERENCES

• Mergler, M., et al.: Tetrahedron Letters, 29, 32, 4005 (1988)