4-tert-butyl-2-chloroaniline

• ChemBase ID: 84317
• Molecular Formular: C10H14ClN
• Molecular Mass: 183.67786
• Monoisotopic Mass: 183.08147713
• SMILES: Nc1ccc(cc1Cl)C(C)(C)C
• Canonical SMILES: Nc1ccc(cc1Cl)C(C)(C)C
• InChI: InChI=1S/C10H14ClN/c1-10(2,3)7-4-5-9(12)8(11)6-7/h4-6H,12H2,1-3H3
• InChIKey: MFEZEFHCSBXPPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-2-chloroaniline
• IUPAC Traditional name: 4-tert-butyl-2-chloroaniline
• Synonyms: 4-(tert-Butyl)-2-chloroaniline

Database IDs

• CAS Number: 42265-67-8
• MDL Number: MFCD00052272
• PubChem SID: 162071433
• PubChem CID: 521094

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.291355
• LogD (pH = 7.4): 3.2933948
• Log P: 3.2934208
• Molar Refractivity: 54.2291 cm^3
• Polarizability: 20.61891 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 84°C/0.1mm

Safety Information

• Storage Warning: Toxic/Harmful

Product Information

• Purity: 95%