2-(2-carboxyethyl)benzoic acid

• ChemBase ID: 150186
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: c1ccc(c(c1)CCC(=O)O)C(=O)O
• Canonical SMILES: OC(=O)CCc1ccccc1C(=O)O
• InChI: InChI=1S/C10H10O4/c11-9(12)6-5-7-3-1-2-4-8(7)10(13)14/h1-4H,5-6H2,(H,11,12)(H,13,14)
• InChIKey: VEEXBQLWMFMATJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-carboxyethyl)benzoic acid
• IUPAC Traditional name: 2-(2-carboxyethyl)benzoic acid
• Synonyms: 3-(2-Carboxyphenyl)propionic acid; 2-Carboxybenzenepropanoic acid; 3-(2-Carboxyphenyl)propionic acid; 2-羧基苯丙酸; 3-(2-羧基苯基)丙酸

Database IDs

• CAS Number: 776-79-4
• MDL Number: MFCD00016550
• PubChem SID: 162244347; 24865378
• PubChem CID: 226294

CALCULATED PROPERTIES

• Acid pKa: 3.5625832
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5597198
• LogD (pH = 7.4): -4.74406
• Log P: 1.7131457
• Molar Refractivity: 49.2228 cm^3
• Polarizability: 18.749573 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166-168 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-36
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 99%
• Linear Formula: HO2CC6H4CH2CH2CO2H

DETAILS

Sigma Aldrich - 406465

Packaging
1 g in glass bottle