4-phenoxybenzene-1,2-diamine

• ChemBase ID: 291848
• Molecular Formular: C12H12N2O
• Molecular Mass: 200.23648
• Monoisotopic Mass: 200.09496301
• SMILES: Nc1c(N)cc(Oc2ccccc2)cc1
• Canonical SMILES: Nc1ccc(cc1N)Oc1ccccc1
• InChI: InChI=1S/C12H12N2O/c13-11-7-6-10(8-12(11)14)15-9-4-2-1-3-5-9/h1-8H,13-14H2
• InChIKey: FJVIHKKXPLPDSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenoxybenzene-1,2-diamine
• IUPAC Traditional name: 4-phenoxybenzene-1,2-diamine
• Synonyms: 4-Phenoxybenzene-1,2-diamine

Database IDs

• CAS Number: 13940-96-0
• MDL Number: MFCD09038592
• PubChem SID: 180677379
• PubChem CID: 10655643

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7928052
• LogD (pH = 7.4): 1.8153853
• Log P: 1.8156811
• Molar Refractivity: 61.6996 cm^3
• Polarizability: 22.946024 Å^3
• Polar Surface Area: 61.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%