tert-butyl N-(3-aminophenyl)carbamate

• ChemBase ID: 70919
• Molecular Formular: C11H16N2O2
• Molecular Mass: 208.25694
• Monoisotopic Mass: 208.12117776
• SMILES: C(=O)(Nc1cc(ccc1)N)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1cccc(c1)N
• InChI: InChI=1S/C11H16N2O2/c1-11(2,3)15-10(14)13-9-6-4-5-8(12)7-9/h4-7H,12H2,1-3H3,(H,13,14)
• InChIKey: IEUIEMIRUXSXCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(3-aminophenyl)carbamate
• IUPAC Traditional name: tert-butyl N-(3-aminophenyl)carbamate
• Synonyms: tert-Butyl (3-aminophenyl)carbamate; (3-Aminophenyl)carbamic acid tert-butyl ester; 3-(tert-Butoxycarbonylamino)aniline; tert-Butyl-3-aminophenylcarbamate; N-Boc-m-phenylenediamine; N-Boc-m-phenylenediamine; N-Boc-间苯二胺; 3-(叔丁氧羰基氨基)苯胺; 叔丁基-3-氨苯基氨基甲酸酯

Database IDs

• CAS Number: 68621-88-5
• MDL Number: MFCD06657915
• PubChem SID: 24877838; 162036627
• PubChem CID: 12877220

CALCULATED PROPERTIES

• Acid pKa: 12.981591
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0444875
• LogD (pH = 7.4): 2.0551424
• Log P: 2.055281
• Molar Refractivity: 61.0506 cm^3
• Polarizability: 22.56467 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (HPLC); 95+%
• Empirical Formula (Hill Notation): C11H16N2O2

DETAILS

Sigma Aldrich - 53175

Packaging
5 g in poly bottle