5-chloro-2-(propan-2-yloxy)benzoic acid

• ChemBase ID: 263112
• Molecular Formular: C10H11ClO3
• Molecular Mass: 214.64554
• Monoisotopic Mass: 214.03967189
• SMILES: c1(c(OC(C)C)ccc(c1)Cl)C(=O)O
• Canonical SMILES: CC(Oc1ccc(cc1C(=O)O)Cl)C
• InChI: InChI=1S/C10H11ClO3/c1-6(2)14-9-4-3-7(11)5-8(9)10(12)13/h3-6H,1-2H3,(H,12,13)
• InChIKey: BZSZQGDPHHWWKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(propan-2-yloxy)benzoic acid
• IUPAC Traditional name: 5-chloro-2-isopropoxybenzoic acid
• Synonyms: 5-chloro-2-(propan-2-yloxy)benzoic acid

Database IDs

• MDL Number: MFCD02729206
• PubChem SID: 164319022
• PubChem CID: 4350238

CALCULATED PROPERTIES

• Acid pKa: 3.5142143
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8725798
• LogD (pH = 7.4): -0.52050656
• Log P: 2.8505852
• Molar Refractivity: 53.7496 cm^3
• Polarizability: 20.774393 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): 3.184

Product Information

• Purity: 95%