3-methoxybenzoic acid

• ChemBase ID: 90193
• Molecular Formular: C8H8O3
• Molecular Mass: 152.14732
• Monoisotopic Mass: 152.04734412
• SMILES: O=C(c1cc(ccc1)OC)O
• Canonical SMILES: COc1cccc(c1)C(=O)O
• InChI: InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)
• InChIKey: XHQZJYCNDZAGLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxybenzoic acid
• IUPAC Traditional name: M-methoxybenzoic acid
• Synonyms: 3-Methoxybenzoic acid; m-Anisic acid; 3-Carboxyanisole; 3-Methoxybenzoic acid 99%; 3-Methoxybenzoic acid; 3-Methoxybenzoic acid; m-Methylsalicylic acid; m-Anisic acid; m-METHOXYBENZOIC ACID; 3-甲氧基苯甲酸; 3-甲氧基苯甲酸; 间甲基水杨酸; 间茴香酸; 间茴香酸

Database IDs

• CAS Number: 586-38-9
• EC Number: 209-574-9
• MDL Number: MFCD00002499
• Beilstein Number: 508838
• PubChem SID: 24883557; 24901945; 162077031; 24847342
• PubChem CID: 11461
• FEMA ID: 3944
• Flavis Number: 8.092

CALCULATED PROPERTIES

• Acid pKa: 3.839468
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.19092862
• LogD (pH = 7.4): -1.7706542
• Log P: 1.4731574
• Molar Refractivity: 39.7774 cm^3
• Polarizability: 15.194028 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-108°C; 105-107 °C; 105-107 °C(lit.); 105-107°C
• Boiling Point: 170-172 °C/10 mmHg(lit.); 170-172°C/10mm; 170-172°C/10mm

Safety Information

• Storage Warning: Irritant
• RTECS: BZ4375000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves; Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98%; ≥99.0% (T); 99%
• Grade: purum; ReagentPlus®
• Ignition Residue: ≤0.1%
• Linear Formula: CH3OC6H4CO2H

DETAILS

MP Biomedicals - 05204526

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 117714

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

Sigma Aldrich - W394440

Packaging
1 kg in poly bottle
1 sample in glass bottle
100 g in poly bottle
5 kg in fiber drum