3-[4-(propan-2-yl)phenyl]propanoic acid

• ChemBase ID: 10629
• Molecular Formular: C12H16O2
• Molecular Mass: 192.25424
• Monoisotopic Mass: 192.11502975
• SMILES: c1c(ccc(c1)CCC(=O)O)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)CCC(=O)O)C
• InChI: InChI=1S/C12H16O2/c1-9(2)11-6-3-10(4-7-11)5-8-12(13)14/h3-4,6-7,9H,5,8H2,1-2H3,(H,13,14)
• InChIKey: CSYAUJIRKNGPRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(propan-2-yl)phenyl]propanoic acid
• IUPAC Traditional name: 3-(4-isopropylphenyl)propanoic acid
• Synonyms: 3-(4-Isopropylphenyl)propionic acid; 3-[4-(propan-2-yl)phenyl]propanoic acid

Database IDs

• CAS Number: 58420-21-6
• MDL Number: MFCD01462077
• PubChem SID: 160973936
• PubChem CID: 3801021

CALCULATED PROPERTIES

• Acid pKa: 4.932347
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6293795
• LogD (pH = 7.4): 0.86756444
• Log P: 3.300572
• Molar Refractivity: 56.1574 cm^3
• Polarizability: 21.806192 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C; 74-76°C
• Hydrophobicity(logP): 3.33

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%