(4-iodophenyl)methanaminium chloride

• ChemBase ID: 302618
• Molecular Formular: C7H9ClIN
• Molecular Mass: 269.51053
• Monoisotopic Mass: 268.94682497
• SMILES: c1cc(ccc1C[NH3+])I.[Cl-]
• Canonical SMILES: [NH3+]Cc1ccc(cc1)I.[Cl-]
• InChI: InChI=1S/C7H8IN.ClH/c8-7-3-1-6(5-9)2-4-7;/h1-4H,5,9H2;1H
• InChIKey: GBJMURRFWZREHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-iodophenyl)methanaminium chloride
• IUPAC Traditional name: (4-iodophenyl)methanaminium chloride
• Synonyms: 4-Iodobenzylamine hydrochloride; 4-碘苄胺.盐酸盐

Database IDs

• CAS Number: 59528-27-7
• MDL Number: MFCD04039324
• Beilstein Number: 3691299

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): -0.95670074
• LogD (pH = 7.4): 0.007531338
• Log P: 2.0279586
• Molar Refractivity: 59.1867 cm^3
• Polarizability: 18.724949 Å^3
• Polar Surface Area: 27.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 275-280°C dec.

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%