tert-butyl 2-aminobenzoate

• ChemBase ID: 152490
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: CC(C)(C)OC(=O)c1ccccc1N
• Canonical SMILES: O=C(c1ccccc1N)OC(C)(C)C
• InChI: InChI=1S/C11H15NO2/c1-11(2,3)14-10(13)8-6-4-5-7-9(8)12/h4-7H,12H2,1-3H3
• InChIKey: HDXMPGOKFMBDHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-aminobenzoate
• IUPAC Traditional name: tert-butyl 2-aminobenzoate
• Synonyms: tert-Butyl anthranilate; tert-Butyl 2-aminobenzoate; tert-butyl 2-aminobenzoate; 邻氨基苯甲酸叔丁酯; 2-氨基苯甲酸叔丁酯

Database IDs

• CAS Number: 64113-91-3
• MDL Number: MFCD03095523
• Beilstein Number: 2936796
• PubChem SID: 24846755; 162246635
• PubChem CID: 3430448

CALCULATED PROPERTIES

• Acid pKa: 19.3872
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8515365
• LogD (pH = 7.4): 2.8517537
• Log P: 2.8517566
• Molar Refractivity: 56.5893 cm^3
• Polarizability: 21.411287 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.06 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.540
• Hydrophobicity(logP): 3.361

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0%; 95%
• Empirical Formula (Hill Notation): C11H15NO2

DETAILS

Sigma Aldrich - 10720

Packaging
2.5 g in glass bottle