3-cyano-4-(propan-2-yloxy)benzoic acid

• ChemBase ID: 294397
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: O=C(O)c1ccc(OC(C)C)c(C#N)c1
• Canonical SMILES: N#Cc1cc(ccc1OC(C)C)C(=O)O
• InChI: InChI=1S/C11H11NO3/c1-7(2)15-10-4-3-8(11(13)14)5-9(10)6-12/h3-5,7H,1-2H3,(H,13,14)
• InChIKey: FQGLEMDXDTZJMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyano-4-(propan-2-yloxy)benzoic acid
• IUPAC Traditional name: 3-cyano-4-isopropoxybenzoic acid
• Synonyms: 3-Cyano-4-isopropoxybenzoic acid

Database IDs

• CAS Number: 258273-31-3
• PubChem SID: 180679928
• PubChem CID: 21956832

CALCULATED PROPERTIES

• Acid pKa: 4.1784267
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.763513
• LogD (pH = 7.4): -0.9453822
• Log P: 2.1026366
• Molar Refractivity: 54.6664 cm^3
• Polarizability: 20.710957 Å^3
• Polar Surface Area: 70.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%