4-acetylbenzoic acid hydrate

• ChemBase ID: 255456
• Molecular Formular: C9H10O4
• Molecular Mass: 182.1733
• Monoisotopic Mass: 182.0579088
• SMILES: C(=O)(c1ccc(C(=O)C)cc1)O.O
• Canonical SMILES: CC(=O)c1ccc(cc1)C(=O)O.O
• InChI: InChI=1S/C9H8O3.H2O/c1-6(10)7-2-4-8(5-3-7)9(11)12;/h2-5H,1H3,(H,11,12);1H2
• InChIKey: AYRSKHFCHXRRKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetylbenzoic acid hydrate
• IUPAC Traditional name: P-acetylbenzoic acid hydrate
• Synonyms: 4-acetylbenzoic acid hydrate

Database IDs

• MDL Number: MFCD09971586
• PubChem SID: 164311366
• PubChem CID: 43131856

CALCULATED PROPERTIES

• Acid pKa: 3.7816389
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5314549
• LogD (pH = 7.4): -2.0822423
• Log P: 1.1884762
• Molar Refractivity: 43.717 cm^3
• Polarizability: 16.4101 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.589

Product Information

• Purity: 95%