4-iodo-2-methylaniline

• ChemBase ID: 8661
• Molecular Formular: C7H8IN
• Molecular Mass: 233.04959
• Monoisotopic Mass: 232.97014726
• SMILES: c1c(cc(c(c1)N)C)I
• Canonical SMILES: Ic1ccc(c(c1)C)N
• InChI: InChI=1S/C7H8IN/c1-5-4-6(8)2-3-7(5)9/h2-4H,9H2,1H3
• InChIKey: BGKLFAQCHHCZRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 13194-68-8
• EC Number: 236-154-2
• MDL Number: MFCD00025299
• Beilstein Number: 2353618
• PubChem SID: 160971968; 24868969
• PubChem CID: 83221

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.579157
• LogD (pH = 7.4): 2.58659
• Log P: 2.5866857
• Molar Refractivity: 49.1621 cm^3
• Polarizability: 18.355814 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-88°C; 86-87°C; 86-89 °C(lit.); 86-89°C

Safety Information

• Storage Warning: IRRITANT, LIGHT SENSITIVE; Irritant/Light Sensitive; Light Sensitive
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%; 98+%
• Linear Formula: IC6H3(CH3)NH2

DETAILS

MP Biomedicals - 05207514

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 454788

Packaging
1, 10 g in glass bottle