5-tert-butyl-2-methoxybenzoic acid

• ChemBase ID: 302512
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: CC(C)(C)c1ccc(c(c1)C(=O)O)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)C(C)(C)C
• InChI: InChI=1S/C12H16O3/c1-12(2,3)8-5-6-10(15-4)9(7-8)11(13)14/h5-7H,1-4H3,(H,13,14)
• InChIKey: ZXMIDYAIOHHLRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-2-methoxybenzoic acid
• IUPAC Traditional name: 5-tert-butyl-2-methoxybenzoic acid
• Synonyms: 2-Methoxy-5-tert-butylbenzoic acid; 5-tert-Butyl-2-methoxybenzoic acid; 5-叔丁基-2-甲氧基苯酸

Database IDs

• CAS Number: 73469-54-2
• EC Number: 000-000-0
• MDL Number: MFCD02093964
• Beilstein Number: 2722665

CALCULATED PROPERTIES

• Acid pKa: 3.707852
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2269925
• LogD (pH = 7.4): -0.28407934
• Log P: 3.0182137
• Molar Refractivity: 58.4433 cm^3
• Polarizability: 22.459763 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-76°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%