2-iodo-1,5-dimethyl-3-nitrobenzene

• ChemBase ID: 144458
• Molecular Formular: C8H8INO2
• Molecular Mass: 277.05909
• Monoisotopic Mass: 276.9599765
• SMILES: Cc1cc(c(c(c1)[N+](=O)[O-])I)C
• Canonical SMILES: Cc1cc(C)c(c(c1)[N+](=O)[O-])I
• InChI: InChI=1S/C8H8INO2/c1-5-3-6(2)8(9)7(4-5)10(11)12/h3-4H,1-2H3
• InChIKey: IHFAHQKEKVTXOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-1,5-dimethyl-3-nitrobenzene
• IUPAC Traditional name: 2-iodo-1,5-dimethyl-3-nitrobenzene
• Synonyms: 1-Iodo-2,4-dimethyl-6-nitrobenzene

Database IDs

• CAS Number: 593255-20-0
• MDL Number: MFCD19704776
• PubChem SID: 162238673
• PubChem CID: 14113201

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8690174
• LogD (pH = 7.4): 3.8690174
• Log P: 3.8690174
• Molar Refractivity: 56.8276 cm^3
• Polarizability: 21.021011 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-107 °C

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H8INO2

DETAILS

Sigma Aldrich - 734241

Packaging
5 g in glass bottle