3-phenoxybenzene-1-carboximidamide hydrochloride

• ChemBase ID: 265185
• Molecular Formular: C13H13ClN2O
• Molecular Mass: 248.70812
• Monoisotopic Mass: 248.07164073
• SMILES: C(=N)(c1cc(Oc2ccccc2)ccc1)N.Cl
• Canonical SMILES: NC(=N)c1cccc(c1)Oc1ccccc1.Cl
• InChI: InChI=1S/C13H12N2O.ClH/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11;/h1-9H,(H3,14,15);1H
• InChIKey: QHJGXXWBFYIYLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenoxybenzene-1-carboximidamide hydrochloride
• IUPAC Traditional name: 3-phenoxybenzenecarboximidamide hydrochloride
• Synonyms: 3-phenoxybenzene-1-carboximidamide hydrochloride

Database IDs

• MDL Number: MFCD14705700
• PubChem SID: 164321095
• PubChem CID: 47002344

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.021159826
• LogD (pH = 7.4): 0.0015565074
• Log P: 2.3940015
• Molar Refractivity: 73.9713 cm^3
• Polarizability: 24.360224 Å^3
• Polar Surface Area: 59.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C
• Hydrophobicity(logP): 2.743

Product Information

• Purity: 95%