2,6-dimethoxybenzaldehyde

• ChemBase ID: 81369
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: O=Cc1c(cccc1OC)OC
• Canonical SMILES: O=Cc1c(OC)cccc1OC
• InChI: InChI=1S/C9H10O3/c1-11-8-4-3-5-9(12-2)7(8)6-10/h3-6H,1-2H3
• InChIKey: WXSGQHKHUYTJNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethoxybenzaldehyde
• IUPAC Traditional name: 2,6-dimethoxybenzaldehyde
• Synonyms: 2,6-Dimethoxybenzaldehyde; 1,3-Dimethoxy-2-formylbenzene; 2,6-Dimethoxybenzaldehyde; 2,6-二甲氧基苯甲醛

Database IDs

• CAS Number: 3392-97-0
• MDL Number: MFCD00010862
• Beilstein Number: 908138
• PubChem SID: 24857590; 162068488
• PubChem CID: 96404

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: 17.270144 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C; 96-98 °C(lit.); 96-98°C; 96-98°C
• Boiling Point: 285 °C(lit.); 285°C; 285°C
• Hydrophobicity(logP): 1.8

Safety Information

• Storage Warning: Air Sensitive; Irritant/Air Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• 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: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%; 99%
• Linear Formula: (CH3O)2C6H3CHO

DETAILS

Sigma Aldrich - 292508

Packaging
1 g in glass bottle