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

• ChemBase ID: 12222
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: C(=O)(c1ccc(cc1)C(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(c1ccc(cc1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C12H14O4/c1-12(2,3)16-11(15)9-6-4-8(5-7-9)10(13)14/h4-7H,1-3H3,(H,13,14)
• InChIKey: ILBDCOLCHNVWNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(tert-butoxy)carbonyl]benzoic acid
• IUPAC Traditional name: 4-(tert-butoxycarbonyl)benzoic acid
• Synonyms: 4-(tert-Butoxycarbonyl)benzoic acid; 4-(tert-Butoxycarbonyl)benzoic acid; tert-Butyl 4-carboxybenzoate; mono-(tert-Butyl) terephthalate; 4-[(tert-butoxy)carbonyl]benzoic acid

Database IDs

• CAS Number: 20576-82-3
• MDL Number: MFCD04037901
• PubChem SID: 160975529
• PubChem CID: 2760954

CALCULATED PROPERTIES

• Acid pKa: 3.6135063
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8059382
• LogD (pH = 7.4): -0.65001327
• Log P: 2.6882653
• Molar Refractivity: 59.1451 cm^3
• Polarizability: 22.625416 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209-212°C(dec); 209-212(dec.)°C
• Hydrophobicity(logP): 3.27

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%