1,4-dimethyl-2-nitrobenzene

• ChemBase ID: 69957
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: c1(c(cc(cc1)C)[N+](=O)[O-])C
• Canonical SMILES: Cc1ccc(c(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C8H9NO2/c1-6-3-4-7(2)8(5-6)9(10)11/h3-5H,1-2H3
• InChIKey: BSFHJMGROOFSRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl-2-nitrobenzene
• IUPAC Traditional name: benzene, 1,4-dimethyl-2-nitro-
• Synonyms: 1,4-Dimethyl-2-nitrobenzene

Database IDs

• CAS Number: 89-58-7
• MDL Number: MFCD00024284
• PubChem SID: 162035682
• PubChem CID: 6974

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9400728
• LogD (pH = 7.4): 2.9400728
• Log P: 2.9400728
• Molar Refractivity: 42.4609 cm^3
• Polarizability: 15.721381 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.803

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%