2-amino-4-(propan-2-yl)phenol

• ChemBase ID: 120525
• Molecular Formular: C9H13NO
• Molecular Mass: 151.20562
• Monoisotopic Mass: 151.09971404
• SMILES: c1(cc(ccc1O)C(C)C)N
• Canonical SMILES: CC(c1ccc(c(c1)N)O)C
• InChI: InChI=1S/C9H13NO/c1-6(2)7-3-4-9(11)8(10)5-7/h3-6,11H,10H2,1-2H3
• InChIKey: WXULIANDWRYTKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(propan-2-yl)phenol
• IUPAC Traditional name: 2-amino-4-isopropylphenol
• Synonyms: 2-amino-4-isopropylphenol

Database IDs

• CAS Number: 3280-68-0
• MDL Number: MFCD00092806
• PubChem SID: 162214878
• PubChem CID: 662440

CALCULATED PROPERTIES

• Polarizability: 17.521822 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 10.616105
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0215266
• LogD (pH = 7.4): 2.0845714
• Log P: 2.0857637
• Molar Refractivity: 46.9301 cm^3

PROPERTIES

Product Information

• Purity: 95+%