2-[4-(carboxymethyl)phenyl]acetic acid

• ChemBase ID: 10751
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: c1c(ccc(c1)CC(=O)O)CC(=O)O
• Canonical SMILES: OC(=O)Cc1ccc(cc1)CC(=O)O
• InChI: InChI=1S/C10H10O4/c11-9(12)5-7-1-2-8(4-3-7)6-10(13)14/h1-4H,5-6H2,(H,11,12)(H,13,14)
• InChIKey: SLWIPPZWFZGHEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(carboxymethyl)phenyl]acetic acid
• IUPAC Traditional name: [4-(carboxymethyl)phenyl]acetic acid
• Synonyms: p-Phenylenediacetic acid; 1,4-Benzenediacetic Acid; p-Benzenediacetic Acid; p-Phenylenediacetic Acid; Benzene-1,4-diacetic acid; 1,4-Phenylenediacetic acid; 2,2'-(1,4-Phenylene)diacetic acid; 1,4-Phenylenediacetic acid; 1,4-苯二乙酸; 对苯二乙酸

Database IDs

• CAS Number: 7325-46-4
• EC Number: 230-801-2
• MDL Number: MFCD00004354
• Beilstein Number: 1960342
• PubChem SID: 24898310; 160974058; 24887311
• PubChem CID: 81760

CALCULATED PROPERTIES

• Acid pKa: 3.7904832
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.457835
• LogD (pH = 7.4): -4.82807
• Log P: 1.2487423
• Molar Refractivity: 48.6732 cm^3
• Polarizability: 18.77287 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248-252 °C(lit.); 249-251°C; 252-256°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: true; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338-P337+P313
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (T); 95%; 97%
• Grade: purum
• Linear Formula: C6H4(CH2CO2H)2

DETAILS

Sigma Aldrich - P23407

Packaging
25 g in poly bottle
5 g in glass bottle

Toronto Research Chemicals - P319715

1,4-Phenylenediacetic Acid is an arenediacetic acid used in the preparation of flurorescent whitening agents. 1,4-Phenylenediacetic Acid has fluorescent properties that allow for use in fluorescent probes.

REFERENCES

• Naik, H.A. et al.: Dyes, Pigm., 9, 351 (1988)
• Goswami, S. et al.: Tetrahedron, 64, 6358 (1988)