2-[4-(3-carboxypropyl)benzoyl]benzoic acid

• ChemBase ID: 149422
• Molecular Formular: C18H16O5
• Molecular Mass: 312.31664
• Monoisotopic Mass: 312.09977361
• SMILES: c1ccc(c(c1)C(=O)c1ccc(cc1)CCCC(=O)O)C(=O)O
• Canonical SMILES: OC(=O)CCCc1ccc(cc1)C(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C18H16O5/c19-16(20)7-3-4-12-8-10-13(11-9-12)17(21)14-5-1-2-6-15(14)18(22)23/h1-2,5-6,8-11H,3-4,7H2,(H,19,20)(H,22,23)
• InChIKey: PBCSZTCIOAKNOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3-carboxypropyl)benzoyl]benzoic acid
• IUPAC Traditional name: 2-[4-(3-carboxypropyl)benzoyl]benzoic acid
• Synonyms: 4-[4-(2-Carboxybenzoyl)phenyl]butyric acid; 4-[4-(2-羧基苯甲酰)苯基]丁酸

Database IDs

• CAS Number: 80866-86-0
• EC Number: 279-590-9
• MDL Number: MFCD00004405
• PubChem SID: 24851567; 162243587
• PubChem CID: 3008366

CALCULATED PROPERTIES

• Acid pKa: 3.3412473
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.0960163
• LogD (pH = 7.4): -2.9107687
• Log P: 3.6170673
• Molar Refractivity: 84.3993 cm^3
• Polarizability: 32.195145 Å^3
• Polar Surface Area: 91.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151-154 °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: HO2CC6H4COC6H4(CH2)3CO2H

DETAILS

Sigma Aldrich - 192813

Packaging
5 g in glass bottle