4-(2-hydroxyethoxy)benzoic acid

• ChemBase ID: 40275
• Molecular Formular: C9H10O4
• Molecular Mass: 182.1733
• Monoisotopic Mass: 182.0579088
• SMILES: C(=O)(c1ccc(cc1)OCCO)O
• Canonical SMILES: OCCOc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C9H10O4/c10-5-6-13-8-3-1-7(2-4-8)9(11)12/h1-4,10H,5-6H2,(H,11,12)
• InChIKey: QLIQIXIBZLTPGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-hydroxyethoxy)benzoic acid
• IUPAC Traditional name: 4-(2-hydroxyethoxy)benzoic acid
• Synonyms: 4-(2-Hydroxyethoxy)benzenecarboxylic acid; 4-(2-hydroxyethoxy)benzoic acid

Database IDs

• CAS Number: 1711-24-6
• MDL Number: MFCD00020367
• PubChem SID: 162045038
• PubChem CID: 4312254

CALCULATED PROPERTIES

• Acid pKa: 4.3592634
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3862349
• LogD (pH = 7.4): -2.136011
• Log P: 0.7830554
• Molar Refractivity: 46.0697 cm^3
• Polarizability: 17.688047 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179 °C; 177 - 179°C; 177-179°C
• Hydrophobicity(logP): 1.151

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%