2-(carboxymethyl)benzoic acid

• ChemBase ID: 103307
• Molecular Formular: C9H8O4
• Molecular Mass: 180.15742
• Monoisotopic Mass: 180.04225874
• SMILES: OC(=O)Cc1ccccc1C(=O)O
• Canonical SMILES: OC(=O)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C9H8O4/c10-8(11)5-6-3-1-2-4-7(6)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)
• InChIKey: ZHQLTKAVLJKSKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(carboxymethyl)benzoic acid
• IUPAC Traditional name: benzeneacetic acid, 2-carboxy-
• Synonyms: α-Carboxy-o-toluic acid; Homophthalic acid; 2-Carboxyphenylacetic acid; α-Carboxy-o-toluic acid; HOMOPHTHALIC ACID; α-羧基邻甲苯酸; 2-羧基苯乙酸; 邻羧基苯乙酸

Database IDs

• CAS Number: 89-51-0
• EC Number: 201-913-9
• MDL Number: MFCD00004326
• Beilstein Number: 1872069
• PubChem SID: 24878103; 162090393; 24895468
• PubChem CID: 66643

CALCULATED PROPERTIES

• Acid pKa: 3.4091654
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.203602
• LogD (pH = 7.4): -5.2597327
• Log P: 1.268577
• Molar Refractivity: 44.6218 cm^3
• Polarizability: 16.924608 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178-182 °C(lit.); 180-182 °C; ca 180°C dec.

Safety Information

• Storage Condition: Room Temperature (15-30°C), Avoid excess heat
• RTECS: CY1575590
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ~99%; ≥99.0% (HPLC); 98%; 99%
• Grade: purum
• Ignition Residue: ≤0.1%
• Linear Formula: HO2CCH2C6H4CO2H

DETAILS

MP Biomedicals - 02151264

Crystalline
Purity: ~99%
Off-white to light green powder.

MP Biomedicals - 05207635

MP Biomedicals Rare Chemical collection

Sigma Aldrich - H16205

Other Notes
Remainder phthalic acid
Packaging
25, 100 g in poly bottle