4-tert-butyl-2-nitroaniline

• ChemBase ID: 69495
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: c1(c(cc(cc1)C(C)(C)C)[N+](=O)[O-])N
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1N)C(C)(C)C
• InChI: InChI=1S/C10H14N2O2/c1-10(2,3)7-4-5-8(11)9(6-7)12(13)14/h4-6H,11H2,1-3H3
• InChIKey: YXTJXBPEGJNGKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-2-nitroaniline
• IUPAC Traditional name: 4-tert-butyl-2-nitroaniline
• Synonyms: 2-Amino-5-(tert-butyl)nitrobenzene; 4-(tert-Butyl)-2-nitroaniline; 4-tert-Butyl-2-nitrobenzenamine

Database IDs

• CAS Number: 6310-19-6
• MDL Number: MFCD00066305
• PubChem SID: 162035221
• PubChem CID: 80573

CALCULATED PROPERTIES

• Acid pKa: 15.694528
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2793539
• LogD (pH = 7.4): 3.2793603
• Log P: 3.2793603
• Molar Refractivity: 55.7448 cm^3
• Polarizability: 20.618973 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101-105°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Light Sensitive/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%