2-[(tert-butoxy)carbonyl]benzoic acid

• ChemBase ID: 302096
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: CC(C)(C)OC(=O)c1ccccc1C(=O)O
• Canonical SMILES: O=C(c1ccccc1C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C12H14O4/c1-12(2,3)16-11(15)9-7-5-4-6-8(9)10(13)14/h4-7H,1-3H3,(H,13,14)
• InChIKey: PBUQZKXKYSAJDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(tert-butoxy)carbonyl]benzoic acid
• IUPAC Traditional name: 2-(tert-butoxycarbonyl)benzoic acid
• Synonyms: Phthalic acid mono-tert-butyl ester; tert-Butyl hydrogen phthalate; 邻苯二甲酸氢叔丁酯

Database IDs

• CAS Number: 33693-84-4
• MDL Number: MFCD00043711
• Beilstein Number: 2263386

CALCULATED PROPERTIES

• Acid pKa: 3.083049
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.30194145
• LogD (pH = 7.4): -0.7755974
• Log P: 2.6882653
• Molar Refractivity: 59.1451 cm^3
• Polarizability: 22.627836 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-88°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: 97%