2,3-dimethoxybenzaldehyde

• ChemBase ID: 69961
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: C(=O)c1c(c(ccc1)OC)OC
• Canonical SMILES: COc1cccc(c1OC)C=O
• InChI: InChI=1S/C9H10O3/c1-11-8-5-3-4-7(6-10)9(8)12-2/h3-6H,1-2H3
• InChIKey: JIVGSHFYXPRRSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethoxybenzaldehyde
• IUPAC Traditional name: 2,3-dimethoxybenzaldehyde
• Synonyms: 2,3-Dimethoxybenzaldehyde; 2,3-Dimethoxybenzaldehyde; 2,3-Dimethoxybenzaldehyde 98%; 2,3-二甲氧基苯甲醛

Database IDs

• CAS Number: 86-51-1
• EC Number: 201-677-7
• MDL Number: MFCD00003309
• Beilstein Number: 908264
• PubChem SID: 24893406; 162035686
• PubChem CID: 66581

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: 17.269808 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-52 °C(lit.); 49°C; 51-52°C
• Boiling Point: 137 °C/12 mmHg(lit.); 137°C; 178°C/20mm
• Flash Point: >110°C(230°F); 113 °C; 113°C; 235.4 °F

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant
• RTECS: CU5732000
• 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: 95+%; 98%; 98+%
• Linear Formula: (CH3O)2C6H3CHO

DETAILS

MP Biomedicals - 05212021

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D130206

Packaging
50 g in glass bottle