(3-iodophenyl)methanaminium chloride

• ChemBase ID: 301995
• Molecular Formular: C7H9ClIN
• Molecular Mass: 269.51053
• Monoisotopic Mass: 268.94682497
• SMILES: c1cc(cc(c1)I)C[NH3+].[Cl-]
• Canonical SMILES: [NH3+]Cc1cccc(c1)I.[Cl-]
• InChI: InChI=1S/C7H8IN.ClH/c8-7-3-1-2-6(4-7)5-9;/h1-4H,5,9H2;1H
• InChIKey: PYFDZOCGFHIRST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-iodophenyl)methanaminium chloride
• IUPAC Traditional name: (3-iodophenyl)methanaminium chloride
• Synonyms: 3-Iodobenzylamine hydrochloride; 3-碘苯甲胺盐酸盐

Database IDs

• CAS Number: 3718-88-5
• EC Number: 223-068-5
• MDL Number: MFCD00012857
• Beilstein Number: 5352277

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): -0.95152605
• LogD (pH = 7.4): 0.0495292
• Log P: 2.0279586
• Molar Refractivity: 59.1867 cm^3
• Polarizability: 18.725002 Å^3
• Polar Surface Area: 27.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185-192°C

Safety Information

• Storage Warning: Light Sensitive & Hygroscopic
• 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: 98+%