4-(carboxymethoxy)benzoic acid

• ChemBase ID: 138287
• Molecular Formular: C9H8O5
• Molecular Mass: 196.15682
• Monoisotopic Mass: 196.03717336
• SMILES: c1cc(ccc1C(=O)O)OCC(=O)O
• Canonical SMILES: OC(=O)COc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C9H8O5/c10-8(11)5-14-7-3-1-6(2-4-7)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)
• InChIKey: LABJFIBQJFPXHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(carboxymethoxy)benzoic acid
• IUPAC Traditional name: 4-(carboxymethoxy)benzoic acid
• Synonyms: α-Carboxy-p-anisic acid; 4-Carboxyphenoxyacetic acid; α-羧基-对甲氧基苯甲酸; 4-羧基苯氧乙酸

Database IDs

• CAS Number: 19360-67-9
• EC Number: 242-994-0
• MDL Number: MFCD00004307
• PubChem SID: 24851232; 162232544
• PubChem CID: 88024

CALCULATED PROPERTIES

• Acid pKa: 2.9610102
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.695991
• LogD (pH = 7.4): -5.441548
• Log P: 0.95114076
• Molar Refractivity: 45.862 cm^3
• Polarizability: 17.667536 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 94%
• Grade: technical grade
• Linear Formula: HO2CC6H4OCH2CO2H