2-hydroxy-5-methoxybenzaldehyde

• ChemBase ID: 78491
• Molecular Formular: C8H8O3
• Molecular Mass: 152.14732
• Monoisotopic Mass: 152.04734412
• SMILES: O=Cc1c(ccc(c1)OC)O
• Canonical SMILES: COc1ccc(c(c1)C=O)O
• InChI: InChI=1S/C8H8O3/c1-11-7-2-3-8(10)6(4-7)5-9/h2-5,10H,1H3
• InChIKey: FZHSPPYCNDYIKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-methoxybenzaldehyde
• IUPAC Traditional name: 2-hydroxy-5-methoxybenzaldehyde
• Synonyms: 5-Methoxysalicylaldehyde; 2-Hydroxy-5-methoxybenzaldehyde; 2-Hydroxy-5-methoxybenzaldehyde; 5-甲氧基水杨醛; 2-羟基-5-甲氧基苯甲醛

Database IDs

• CAS Number: 672-13-9
• EC Number: 211-589-0
• MDL Number: MFCD00003332
• Beilstein Number: 1100532
• PubChem SID: 24879463; 24848799; 162043257
• PubChem CID: 95695

CALCULATED PROPERTIES

• Acid pKa: 8.821011
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8743056
• LogD (pH = 7.4): 1.8584534
• Log P: 1.8745116
• Molar Refractivity: 41.0861 cm^3
• Polarizability: 15.363395 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 13-16 °C; 13-16°C; 4 °C(lit.); 4°C
• Boiling Point: 103 °C/2.5 mmHg(lit.); 103°C/2.5mm; 248-252°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.219 g/mL at 25 °C(lit.); 1.221
• Refractive Index: 1.5780; n20/D 1.578(lit.); n20/D 1.579

Safety Information

• Storage Warning: Air Sensitive
• RTECS: BZ2800000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98.0% (GC); 98%
• Grade: purum
• Linear Formula: HOC6H3(OCH3)CHO

DETAILS

Sigma Aldrich - 146862

Packaging
1, 5, 10 g in glass bottle