5-iodo-2-methylaniline

• ChemBase ID: 68958
• Molecular Formular: C7H8IN
• Molecular Mass: 233.04959
• Monoisotopic Mass: 232.97014726
• SMILES: Nc1c(ccc(c1)I)C
• Canonical SMILES: Ic1ccc(c(c1)N)C
• InChI: InChI=1S/C7H8IN/c1-5-2-3-6(8)4-7(5)9/h2-4H,9H2,1H3
• InChIKey: IOEHXNCBPIBDBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-2-methylaniline
• IUPAC Traditional name: 5-iodo-2-methylaniline
• Synonyms: 5-Iodo-o-toluidine; 5-Iodo-2-methylaniline; 5-Iodo-2-methylaniline; 2-Amino-4-iodotoluene; 5-碘-2-甲基苯胺

Database IDs

• CAS Number: 83863-33-6
• EC Number: 281-094-2
• MDL Number: MFCD00051531
• Beilstein Number: 2078769
• PubChem SID: 24883594; 162034688
• PubChem CID: 522802

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.582448
• LogD (pH = 7.4): 2.586632
• Log P: 2.5866857
• Molar Refractivity: 49.1621 cm^3
• Polarizability: 18.355984 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46-49°C; 48-52 °C(lit.)
• Boiling Point: 273 °C/760 mmHg(lit.)
• Flash Point: >110 °C; >230 °F
• Hydrophobicity(logP): 2.767

Safety Information

• Storage Warning: IRRITANT; Light Sensitive; Toxic/Light Sensitive
• European Hazard Symbols: 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; 25-37/38-41-43
• Safety Statements: 26-36/37; 26-36/37-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H317-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: 95%; 95+%; 97%; 98%
• Linear Formula: IC6H3(CH3)NH2

DETAILS

Sigma Aldrich - 648647

Packaging
1, 5 g in glass bottle
Warning
Light sensitive