4-(benzyloxy)-3-(methoxycarbonyl)anilinium chloride

• ChemBase ID: 61848
• Molecular Formular: C15H15ClNO3
• Molecular Mass: 292.7375
• Monoisotopic Mass: 292.07404603
• SMILES: c1(C(=O)OC)c(OCc2ccccc2)ccc(c1)[NH2+].[Cl-]
• Canonical SMILES: COC(=O)c1cc([NH2+])ccc1OCc1ccccc1.[Cl-]
• InChI: InChI=1S/C15H15NO3.ClH/c1-18-15(17)13-9-12(16)7-8-14(13)19-10-11-5-3-2-4-6-11;/h2-9H,10,16H2,1H3;1H
• InChIKey: NGZADAQWUCTKNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)-3-(methoxycarbonyl)anilinium chloride
• IUPAC Traditional name: 4-(benzyloxy)-3-(methoxycarbonyl)anilinium chloride
• Synonyms: 4-(benzyloxy)-3-(methoxycarbonyl)benzenaminium chloride; 4-(Benzyloxy)-3-(methoxycarbonyl)-benzenaminium chloride

Database IDs

• MDL Number: MFCD20921576
• PubChem SID: 162027587
• PubChem CID: 66545175

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.707933
• LogD (pH = 7.4): 2.714514
• Log P: 2.7145987
• Molar Refractivity: 84.0903 cm^3
• Polarizability: 28.288147 Å^3
• Polar Surface Area: 63.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191 °C; 189-191°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%