propan-2-yl 3-hydroxybenzoate

• ChemBase ID: 21911
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: C(=O)(c1cc(O)ccc1)OC(C)C
• Canonical SMILES: CC(OC(=O)c1cccc(c1)O)C
• InChI: InChI=1S/C10H12O3/c1-7(2)13-10(12)8-4-3-5-9(11)6-8/h3-7,11H,1-2H3
• InChIKey: VANDBVAFPVUVNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 3-hydroxybenzoate
• IUPAC Traditional name: isopropyl 3-hydroxybenzoate
• Synonyms: Isopropyl 3-hydroxybenzoate

Database IDs

• MDL Number: MFCD08712957
• PubChem SID: 160985218
• PubChem CID: 578447

CALCULATED PROPERTIES

• Acid pKa: 9.138284
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4464412
• LogD (pH = 7.4): 2.4387307
• Log P: 2.4465404
• Molar Refractivity: 49.2316 cm^3
• Polarizability: 19.039766 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false