4-[(propan-2-yloxy)methyl]benzoic acid

• ChemBase ID: 244853
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: C(=O)(c1ccc(COC(C)C)cc1)O
• Canonical SMILES: CC(OCc1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C11H14O3/c1-8(2)14-7-9-3-5-10(6-4-9)11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)
• InChIKey: CDUSEBOKXBZUSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(propan-2-yloxy)methyl]benzoic acid
• IUPAC Traditional name: 4-(isopropoxymethyl)benzoic acid
• Synonyms: 4-(isopropoxymethyl)benzoic acid

Database IDs

• MDL Number: MFCD06385039
• PubChem SID: 164300763
• PubChem CID: 2608779

CALCULATED PROPERTIES

• Molar Refractivity: 54.0487 cm^3
• Polarizability: 20.707907 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.0630717
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8309586
• LogD (pH = 7.4): -0.84179574
• Log P: 2.2799885

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 2.501

Product Information

• Purity: 95%