2-chloro-5-methoxy-4-(propan-2-yloxy)benzoic acid

• ChemBase ID: 312070
• Molecular Formular: C11H13ClO4
• Molecular Mass: 244.67152
• Monoisotopic Mass: 244.05023658
• SMILES: c1(c(cc(c(c1)OC)OC(C)C)Cl)C(=O)O
• Canonical SMILES: COc1cc(C(=O)O)c(cc1OC(C)C)Cl
• InChI: InChI=1S/C11H13ClO4/c1-6(2)16-10-5-8(12)7(11(13)14)4-9(10)15-3/h4-6H,1-3H3,(H,13,14)
• InChIKey: SJDKPTLZBDUBFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-methoxy-4-(propan-2-yloxy)benzoic acid
• IUPAC Traditional name: 2-chloro-4-isopropoxy-5-methoxybenzoic acid
• Synonyms: 2-chloro-4-isopropoxy-5-methoxybenzoic acid

Database IDs

• CAS Number: 713104-07-5
• MDL Number: MFCD05996113

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.35298952
• LogD (pH = 7.4): -0.7635826
• Log P: 2.6929138
• Molar Refractivity: 60.2128 cm^3
• Polarizability: 23.348038 Å^3
• Polar Surface Area: 55.76 Å^2