3,5-dimethoxybenzaldehyde

• ChemBase ID: 69952
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: C(=O)c1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(OC)cc(c1)C=O
• InChI: InChI=1S/C9H10O3/c1-11-8-3-7(6-10)4-9(5-8)12-2/h3-6H,1-2H3
• InChIKey: VFZRZRDOXPRTSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethoxybenzaldehyde
• IUPAC Traditional name: 3,5-dimethoxy-benzaldehyde
• Synonyms: 3,5-Dimethoxybenzaldehyde; 3,5-Dimethoxybenzaldehyde; 3,5-Dimethoxybenzaldehyde 98%; 3,5-二甲氧基苯甲醛

Database IDs

• CAS Number: 7311-34-4
• EC Number: 230-772-6
• MDL Number: MFCD00003366
• Beilstein Number: 2042374
• PubChem SID: 24847713; 24864088; 162035677
• PubChem CID: 81747

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: 17.266483 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-46°C; 44-48 °C; 44-48°C; 45 - 48°C; 45-48 °C(lit.)
• Boiling Point: 115-118°C/1mm; 151 °C/16 mmHg(lit.)
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Hydrophobicity(logP): 1.8

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 24/25; 26-36
• 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: ≥97.0% (HPLC); 95%; 95+%; 98%
• Grade: purum
• Linear Formula: (CH3O)2C6H3CHO

DETAILS

MP Biomedicals - 05202035

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 126292

Application
Used frequently as synthetic building block.1,2
Packaging
1, 10, 50 g in glass bottle