(4-iodophenyl)methanamine hydrochloride

• ChemBase ID: 92660
• Molecular Formular: C7H9ClIN
• Molecular Mass: 269.51053
• Monoisotopic Mass: 268.94682497
• SMILES: NCc1ccc(cc1)I.Cl
• Canonical SMILES: NCc1ccc(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)methanamine hydrochloride
• IUPAC Traditional name: (4-iodophenyl)methanamine hydrochloride
• Synonyms: 4-Iodobenzylamine hydrochloride; 4-Iodobenzylamine hydrochloride; 4-碘苄胺 盐酸盐

Database IDs

• CAS Number: 59528-27-7
• MDL Number: MFCD04039324
• PubChem SID: 162079358; 24881671
• PubChem CID: 16217505

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.95670074
• LogD (pH = 7.4): 0.007531338
• Log P: 2.0279586
• Molar Refractivity: 47.8939 cm^3
• Polarizability: 18.770426 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 299-303 °C(lit.); ca 265°C

Safety Information

• Storage Warning: Irritant/Light Sensitive
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%
• Linear Formula: IC6H4CH2NH2 · HCl

DETAILS

Sigma Aldrich - 597139

Packaging
1, 5 g in glass bottle