3-[4-(2-carboxyethyl)phenyl]propanoic acid

• ChemBase ID: 150933
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: c1cc(ccc1CCC(=O)O)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1ccc(cc1)CCC(=O)O
• InChI: InChI=1S/C12H14O4/c13-11(14)7-5-9-1-2-10(4-3-9)6-8-12(15)16/h1-4H,5-8H2,(H,13,14)(H,15,16)
• InChIKey: DFOCUWFSRVQSNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-carboxyethyl)phenyl]propanoic acid
• IUPAC Traditional name: 3-[4-(2-carboxyethyl)phenyl]propanoic acid
• Synonyms: 1,4-Phenylenedipropionic acid; 对苯二丙酸

Database IDs

• CAS Number: 4251-21-2
• EC Number: 224-215-6
• MDL Number: MFCD00002779
• PubChem SID: 162245092; 24851076
• PubChem CID: 77926

CALCULATED PROPERTIES

• Polarizability: 22.432878 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 4.3753343
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.37214908
• LogD (pH = 7.4): -3.183152
• Log P: 2.1378796
• Molar Refractivity: 57.8752 cm^3

PROPERTIES

Physical Property

• Melting Point: 231-234 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: C6H4(CH2CH2CO2H)2

DETAILS

Sigma Aldrich - 183768

Packaging
10 g in glass bottle