(3-iodophenyl)methanamine hydrochloride

• ChemBase ID: 70736
• Molecular Formular: C7H9ClIN
• Molecular Mass: 269.51053
• Monoisotopic Mass: 268.94682497
• SMILES: NCc1cc(ccc1)I.Cl
• Canonical SMILES: NCc1cccc(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)methanamine hydrochloride
• IUPAC Traditional name: (3-iodophenyl)methanamine hydrochloride
• Synonyms: 3-Iodobenzylamine hydrochloride; 3-Iodobenzylamine hydrochloride; 3-碘苄胺 盐酸盐

Database IDs

• CAS Number: 3718-88-5
• EC Number: 223-068-5
• MDL Number: MFCD00012857
• PubChem SID: 162036449; 24848191
• PubChem CID: 2723861

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.95152605
• LogD (pH = 7.4): 0.0495292
• Log P: 2.0279586
• Molar Refractivity: 47.8939 cm^3
• Polarizability: 18.770466 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188-190 °C(lit.); 188-190°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 63-36/37/38-42/43
• Safety Statements: 22-26-36/37/39
• TSCA Listed: false
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H317-H319-H334-H335-H361
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311

Product Information

• Purity: 95+%; 97%; 98%
• Linear Formula: IC6H4CH2NH2 · HCl

DETAILS

Sigma Aldrich - 134996

Packaging
5 g in glass bottle