2-iodoaniline

• ChemBase ID: 8572
• Molecular Formular: C6H6IN
• Molecular Mass: 219.02301
• Monoisotopic Mass: 218.9544972
• SMILES: c1ccc(c(c1)N)I
• Canonical SMILES: Nc1ccccc1I
• InChI: InChI=1S/C6H6IN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2
• InChIKey: UBPDKIDWEADHPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodoaniline
• IUPAC Traditional name: 2-iodoaniline
• Synonyms: 2-Iodoaniline; o-IODOANILINE; 2-Iodoaniline 98+%; 2-Iodoaniline; 2-碘苯胺

Database IDs

• CAS Number: 615-43-0
• EC Number: 210-426-0
• MDL Number: MFCD00007680
• Beilstein Number: 2204899
• PubChem SID: 24896101; 24880885; 160971879
• PubChem CID: 11995

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.070851
• LogD (pH = 7.4): 2.0732338
• Log P: 2.0732644
• Molar Refractivity: 44.1209 cm^3
• Polarizability: 16.62872 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53-57°C; 53-58°C; 55-57 °C; 55-58 °C(lit.); 55-58°C
• Flash Point: >110°C(230°F); 113 °C; 113°C; 235.4 °F

Safety Information

• Storage Warning: Harmful/Irritant/Air Sensitive/Light Sensitive/Keep Cold/Store under Argon; IRRITANT, LIGHT SENSITIVE, TOXIC; Light Sensitive
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 20/21/22-37/38
• Safety Statements: 26-36/37; 36/37
• TSCA Listed: true; 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311-H332-H315-H319-H335; H302-H312-H315-H332-H335
• GHS Precautionary statements: P261-P280; P261-P301+P310-P305+P351+P338-P361-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (GC); 97%; 98%; 98+%
• Grade: purum
• Linear Formula: IC6H4NH2

DETAILS

MP Biomedicals - 05211811

MP Biomedicals Rare Chemical collection

Sigma Aldrich - I7004

Packaging
5, 25 g in glass bottle

REFERENCES

• Quinolines may be synthesized by Pd-catalyzed reaction with allyl alcohols: Tetrahedron Lett., 32, 569 (1991).
• Under similar conditions, ketones with an ɑ-methylene group also give indole derivatives: J. Org. Chem., 62, 2676 (1997).
• Reacts with unsymmetrical acetylenes in the presence of Palladium(II) acetate, 10516, to give indoles substituted at the 2- and/or 3-positions: J. Am. Chem. Soc., 113, 6689 (1991):