4-(2-carboxyethyl)benzoic acid

• ChemBase ID: 144938
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: c1cc(ccc1CCC(=O)O)C(=O)O
• Canonical SMILES: OC(=O)CCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C10H10O4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-2,4-5H,3,6H2,(H,11,12)(H,13,14)
• InChIKey: QSPCOYVUYYFWAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-carboxyethyl)benzoic acid
• IUPAC Traditional name: 4-(2-carboxyethyl)benzoic acid
• Synonyms: 3-(4-Carboxyphenyl)propionic acid; 4-Carboxyhydrocinnamic acid; 3-(4-羧基苯基)丙酸

Database IDs

• CAS Number: 38628-51-2
• MDL Number: MFCD00016560
• Beilstein Number: 3271796
• PubChem SID: 24877825; 162239150
• PubChem CID: 854054

CALCULATED PROPERTIES

• Acid pKa: 3.6263165
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4127483
• LogD (pH = 7.4): -4.658055
• Log P: 1.7131457
• Molar Refractivity: 49.2228 cm^3
• Polarizability: 18.749361 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 288-291°C; 289-293 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: HO2CC6H4(CH2)2CO2H

DETAILS

Sigma Aldrich - 531553

Packaging
10 g in glass bottle