3-methoxybenzaldehyde

• ChemBase ID: 15439
• Molecular Formular: C8H8O2
• Molecular Mass: 136.14792
• Monoisotopic Mass: 136.0524295
• SMILES: O=Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C=O
• InChI: InChI=1S/C8H8O2/c1-10-8-4-2-3-7(5-8)6-9/h2-6H,1H3
• InChIKey: WMPDAIZRQDCGFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxybenzaldehyde
• IUPAC Traditional name: benzaldehyde, 3-methoxy-
• Synonyms: 3-Methoxybenzaldehyde; 3-Methoxybenzaldehyde; m-Anisaldehyde; m-ANISALDEHYDE; m-Anisaldehyde; 3-Methoxybenzaldehyde 97%; 3-Methoxybenzaldehyde; 3-甲氧基苯甲醛; 间茴香醛; 3-甲氧基苯甲醛

Database IDs

• CAS Number: 591-31-1
• EC Number: 209-712-8
• MDL Number: MFCD00003361
• Beilstein Number: 606013
• PubChem SID: 160978746; 24902067; 24883551; 24847920
• PubChem CID: 11569
• Flavis Number: 5.158

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5280769
• LogD (pH = 7.4): 1.5280769
• Log P: 1.5280769
• Molar Refractivity: 39.1052 cm^3
• Polarizability: 14.736923 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100-103 °C/10 mmHg; 101-103°C/10mm; 140-143°C/50mm; 143 °C/50 mmHg(lit.); 231-233°C
• Flash Point: 113 °C; 121 °C; 121°C; 121°C(250°F); 235.4 °F; 249.8 °F
• Density: 1.117; 1.117 g/mL at 20 °C(lit.); 1.118
• Refractive Index: 1.5530; n20/D 1.553; n20/D 1.553(lit.)

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant/Store under Argon/Air Sensitive
• RTECS: BZ2605000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97%; ≥97.0% (GC); 97%; 98%
• Grade: purum
• Linear Formula: CH3OC6H4CHO

DETAILS

MP Biomedicals - 05210718

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 129658

Packaging
25, 100 g in poly bottle

Sigma Aldrich - W513105

General description
This material may darken on storage
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum

REFERENCES

• Lithiation and methylation normally gives a mixture of 2-, 4- and 6-methyl derivatives. Systematic study has found that using PhLi and trimethylethylenediamine increases the degree of 2-lithiation to 96%: J. Org. Chem., 54, 3730 (1989).