2-hydroxyethyl benzoate

• ChemBase ID: 249192
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: C(=O)(c1ccccc1)OCCO
• Canonical SMILES: OCCOC(=O)c1ccccc1
• InChI: InChI=1S/C9H10O3/c10-6-7-12-9(11)8-4-2-1-3-5-8/h1-5,10H,6-7H2
• InChIKey: LSWRBVSEWBWTDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxyethyl benzoate
• IUPAC Traditional name: 1,2-ethanediol, monobenzoate
• Synonyms: 2-hydroxyethyl benzoate

Database IDs

• MDL Number: MFCD00037058
• PubChem SID: 164305102
• PubChem CID: 66747

CALCULATED PROPERTIES

• Acid pKa: 15.095906
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2866207
• LogD (pH = 7.4): 1.2866207
• Log P: 1.2866207
• Molar Refractivity: 44.3756 cm^3
• Polarizability: 17.218739 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.225

Product Information

• Purity: 95%