2,3-dimethoxybenzoic acid

• ChemBase ID: 69869
• Molecular Formular: C9H10O4
• Molecular Mass: 182.1733
• Monoisotopic Mass: 182.0579088
• SMILES: C(=O)(c1c(c(ccc1)OC)OC)O
• Canonical SMILES: COc1cccc(c1OC)C(=O)O
• InChI: InChI=1S/C9H10O4/c1-12-7-5-3-4-6(9(10)11)8(7)13-2/h3-5H,1-2H3,(H,10,11)
• InChIKey: FODBVCSYJKNBLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethoxybenzoic acid
• IUPAC Traditional name: 2,3-dimethoxybenzoic acid
• Synonyms: 2,3-Dimethoxybenzoic acid 98%; 2,3-Dimethoxybenzoic acid; 2,3-Dimethoxybenzoic acid; 2,3-二甲氧基苯甲酸

Database IDs

• CAS Number: 1521-38-6
• EC Number: 216-188-4
• MDL Number: MFCD00002432
• Beilstein Number: 2210858
• PubChem SID: 24893411; 162035594
• PubChem CID: 15204

CALCULATED PROPERTIES

• Acid pKa: 3.4920418
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6838383
• LogD (pH = 7.4): -2.0622606
• Log P: 1.3154862
• Molar Refractivity: 46.2406 cm^3
• Polarizability: 17.74589 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: off-white powder
• Melting Point: 120-122 °C(lit.); 121-124°C; 121-124°C; 122°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: DG8598700
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 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; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 98%; 99%
• Grade: ReagentPlus®
• Linear Formula: (CH3O)2C6H3CO2H

DETAILS

MP Biomedicals - 05205028

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D131407

Packaging
25, 100 g in poly bottle
5 g in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

REFERENCES

• The acid chloride readily forms the oxazoline, which can be coupled with Mg or Li reagents (alkyl or aryl), with displacement of the o-methoxy group, to give alkylated or arylated products: Org. Synth. Coll., 9, 258 (1998); for an example, see 2-Amino-2-methyl-1-propanol, A17814.