2-(propan-2-yloxy)benzoic acid

• ChemBase ID: 21768
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: c1(C(=O)O)c(OC(C)C)cccc1
• Canonical SMILES: CC(Oc1ccccc1C(=O)O)C
• InChI: InChI=1S/C10H12O3/c1-7(2)13-9-6-4-3-5-8(9)10(11)12/h3-7H,1-2H3,(H,11,12)
• InChIKey: WWPLDSOFBMZGIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yloxy)benzoic acid
• IUPAC Traditional name: 2-isopropoxybenzoic acid
• Synonyms: 2-(propan-2-yloxy)benzoic acid; 2-Isopropoxybenzoic acid

Database IDs

• MDL Number: MFCD00156986
• PubChem SID: 160985075
• PubChem CID: 12357674

CALCULATED PROPERTIES

• Acid pKa: 3.7141652
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.461419
• LogD (pH = 7.4): -1.0531706
• Log P: 2.2465405
• Molar Refractivity: 48.9448 cm^3
• Polarizability: 18.863352 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.431

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%