3-[(2,6-dimethylphenyl)amino]phenol

• ChemBase ID: 289450
• Molecular Formular: C14H15NO
• Molecular Mass: 213.275
• Monoisotopic Mass: 213.11536411
• SMILES: Oc1cccc(Nc2c(C)cccc2C)c1
• Canonical SMILES: Oc1cccc(c1)Nc1c(C)cccc1C
• InChI: InChI=1S/C14H15NO/c1-10-5-3-6-11(2)14(10)15-12-7-4-8-13(16)9-12/h3-9,15-16H,1-2H3
• InChIKey: ZQHONSDEIKIIGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,6-dimethylphenyl)amino]phenol
• IUPAC Traditional name: 3-[(2,6-dimethylphenyl)amino]phenol
• Synonyms: 3-(2,6-Dimethyl-phenylamino)-phenol; 3-((2,6-Dimethylphenyl)amino)phenol

Database IDs

• CAS Number: 180163-21-7
• MDL Number: MFCD09997749
• PubChem SID: 180674981
• PubChem CID: 53407688

CALCULATED PROPERTIES

• Acid pKa: 9.701492
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.1364193
• LogD (pH = 7.4): 4.1342974
• Log P: 4.136449
• Molar Refractivity: 66.6075 cm^3
• Polarizability: 25.219425 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 96%