2-chloro-4-iodoaniline

• ChemBase ID: 7497
• Molecular Formular: C6H5ClIN
• Molecular Mass: 253.46807
• Monoisotopic Mass: 252.91552485
• SMILES: c1(cc(ccc1N)I)Cl
• Canonical SMILES: Ic1ccc(c(c1)Cl)N
• InChI: InChI=1S/C6H5ClIN/c7-5-3-4(8)1-2-6(5)9/h1-3H,9H2
• InChIKey: MYDAOWXYGPEPJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-iodoaniline
• IUPAC Traditional name: 2-chloro-4-iodoaniline
• Synonyms: 2-Chloro-4-iodoaniline; 2-Chloro-4-iodo-benzenamine; NSC 137040; 2-Chloro-4-iodoaniline; 2-氯-4-碘苯胺

Database IDs

• CAS Number: 42016-93-3
• MDL Number: MFCD00025298
• Beilstein Number: 2081106
• PubChem SID: 24883897; 160970804
• PubChem CID: 282930

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6769989
• LogD (pH = 7.4): 2.6773052
• Log P: 2.677309
• Molar Refractivity: 48.9257 cm^3
• Polarizability: 18.613619 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Gray Solid
• Melting Point: 63-65C; 68-70°C; 68-72°C; 70-73 °C(lit.)

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere
• Storage Warning: IRRITANT; Light Sensitive
• European Hazard Symbols: Nature polluting (N); Toxic (T); X
• UN Number: 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22-36/37/38; 25-37/38-41-51/53
• Safety Statements: 26-36/37-45-60-61; 9-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H318-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C6H5ClIN

DETAILS

Sigma Aldrich - 652679

Packaging
5, 25 g in glass bottle