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

• ChemBase ID: 12219
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: C(=O)(c1cc(ccc1)C(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(c1cccc(c1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C12H14O4/c1-12(2,3)16-11(15)9-6-4-5-8(7-9)10(13)14/h4-7H,1-3H3,(H,13,14)
• InChIKey: OFILKMBFUQQLSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(tert-butoxy)carbonyl]benzoic acid
• IUPAC Traditional name: 3-(tert-butoxycarbonyl)benzoic acid
• Synonyms: mono-(tert-Butyl) isophthalate; 3-(tert-Butoxycarbonyl)benzoic acid; 3-[(tert-butoxy)carbonyl]benzoic acid

Database IDs

• CAS Number: 33704-19-7
• MDL Number: MFCD04037899
• PubChem SID: 160975526
• PubChem CID: 2760951

CALCULATED PROPERTIES

• Acid pKa: 3.8487365
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0331253
• LogD (pH = 7.4): -0.5510555
• Log P: 2.6882653
• Molar Refractivity: 59.1451 cm^3
• Polarizability: 22.624754 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C; 152-153°C; 152-155°C
• Hydrophobicity(logP): 3.27

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 95%