2-[3-(carboxymethyl)phenyl]acetic acid

• ChemBase ID: 146209
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: c1cc(cc(c1)CC(=O)O)CC(=O)O
• Canonical SMILES: OC(=O)Cc1cccc(c1)CC(=O)O
• InChI: InChI=1S/C10H10O4/c11-9(12)5-7-2-1-3-8(4-7)6-10(13)14/h1-4H,5-6H2,(H,11,12)(H,13,14)
• InChIKey: GDYYIJNDPMFMTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(carboxymethyl)phenyl]acetic acid
• IUPAC Traditional name: [3-(carboxymethyl)phenyl]acetic acid
• Synonyms: 2,2'-(1,3-Phenylene)diacetic acid; Benzene-1,3-diacetic acid; 1,3-Phenylenediacetic acid; 间苯二乙酸; 1,3-苯二乙酸

Database IDs

• CAS Number: 19806-17-8
• EC Number: 243-332-3
• MDL Number: MFCD00004341
• Beilstein Number: 2616749
• PubChem SID: 162240408; 24898309
• PubChem CID: 29788

CALCULATED PROPERTIES

• Acid pKa: 3.7904823
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4578363
• LogD (pH = 7.4): -4.828071
• 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: 172-178°C; 175-177 °C(lit.)

Safety Information

• RTECS: AJ2780000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 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
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: C6H4(CH2CO2H)2

DETAILS

Sigma Aldrich - P23350

Packaging
5 g in glass bottle