2-(carboxymethoxy)benzoic acid

• ChemBase ID: 89110
• Molecular Formular: C9H8O5
• Molecular Mass: 196.15682
• Monoisotopic Mass: 196.03717336
• SMILES: OC(=O)c1c(cccc1)OCC(=O)O
• Canonical SMILES: OC(=O)COc1ccccc1C(=O)O
• InChI: InChI=1S/C9H8O5/c10-8(11)5-14-7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)
• InChIKey: JLLXSRLEXBECPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(carboxymethoxy)benzoic acid
• IUPAC Traditional name: 2-(carboxymethoxy)benzoic acid
• Synonyms: (2-Carboxyphenoxy)acetic acid; 2-(2-Carboxyphenoxy)ethanoic acid; alpha,2-Dicarboxyanisole; 2-(Carboxymethoxy)benzoic acid 98+%; 2-Carboxyphenoxyacetic acid; 2-(Carboxymethoxy)benzoic acid; 2-(羧基甲氧基)苯甲酸

Database IDs

• CAS Number: 635-53-0
• MDL Number: MFCD00021754
• Beilstein Number: 2109705
• PubChem SID: 162075994
• PubChem CID: 69461

CALCULATED PROPERTIES

• Acid pKa: 2.9324534
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.8665621
• LogD (pH = 7.4): -5.5595965
• Log P: 0.95114076
• Molar Refractivity: 45.862 cm^3
• Polarizability: 17.670094 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188-190°C

Safety Information

• Storage Warning: Irritant
• RTECS: DG4975370
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98+%