2,5-dimethoxybenzaldehyde

• ChemBase ID: 92994
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: O(c1ccc(c(c1)C=O)OC)C
• Canonical SMILES: COc1ccc(c(c1)C=O)OC
• InChI: InChI=1S/C9H10O3/c1-11-8-3-4-9(12-2)7(5-8)6-10/h3-6H,1-2H3
• InChIKey: AFUKNJHPZAVHGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethoxybenzaldehyde
• IUPAC Traditional name: 2,5-dimethoxybenzaldehyde
• Synonyms: 2,5-Dimethoxybenzaldehyde; 2,5-Dimethoxybenzaldehyde 98%; 2,5-DIMETHOXYBENZALDEHYDE; 2,5-二甲氧基苯甲醛

Database IDs

• CAS Number: 93-02-7
• EC Number: 202-211-5
• MDL Number: MFCD00003314
• Beilstein Number: 509301
• PubChem SID: 162079692; 24864080; 24893408
• PubChem CID: 66726
• Chemspider ID: 60092
• Wikipedia Title: 2,5-Dimethoxybenzaldehyde

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3704057
• LogD (pH = 7.4): 1.3704057
• Log P: 1.3704057
• Molar Refractivity: 45.5684 cm^3
• Polarizability: 17.267452 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: yellow crystalline solid
• Melting Point: 46-48 °C(lit.); 46-51°C; 47-51 °C; 47-51°C; 50°C
• Boiling Point: 146 °C/10 mmHg(lit.); 146°C/10mm; 146°C/10mm; 283.8°C
• Flash Point: >110°C; >110°C(230°F); 110 °C (c. c.); 113 °C; 235.4 °F
• Density: 1.114 g/mL

Safety Information

• Storage Condition: 2-8°C, Store Under Nitrogen
• Storage Warning: Air Sensitive; Irritant/Air Sensitive/Store under Argon
• RTECS: CU5740500
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38; 36/37/38-43; R38 R41
• Safety Statements: 26-36/37/39; 26-37; S26 S36/37
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• Main Hazard: Irritant
• NFPA704:
  

  1

  2

  0
• GHS Hazard statements: H315-H319-H334-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338-P342 + P311; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥98.0% (HPLC); 98%; 98+%; 99%
• Grade: purum
• Linear Formula: (CH3O)2C6H3CHO

DETAILS

MP Biomedicals - 05212022

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D130605

Packaging
25, 100 g in glass bottle