2-(2-hydroxyethoxy)benzoic acid

• ChemBase ID: 262209
• Molecular Formular: C9H10O4
• Molecular Mass: 182.1733
• Monoisotopic Mass: 182.0579088
• SMILES: c1(C(=O)O)c(OCCO)cccc1
• Canonical SMILES: OCCOc1ccccc1C(=O)O
• InChI: InChI=1S/C9H10O4/c10-5-6-13-8-4-2-1-3-7(8)9(11)12/h1-4,10H,5-6H2,(H,11,12)
• InChIKey: ZRPKEUVFESZUKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxyethoxy)benzoic acid
• IUPAC Traditional name: 2-(2-hydroxyethoxy)benzoic acid
• Synonyms: 2-(2-hydroxyethoxy)benzoic acid

Database IDs

• MDL Number: MFCD01661527
• PubChem SID: 164318119
• PubChem CID: 3027507

CALCULATED PROPERTIES

• Acid pKa: 3.7159643
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.000328
• LogD (pH = 7.4): -2.5159156
• Log P: 0.7830554
• Molar Refractivity: 46.0697 cm^3
• Polarizability: 17.69068 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.721

Product Information

• Purity: 95%