4-tert-butyl-1-chloro-2-nitrobenzene

• ChemBase ID: 287122
• Molecular Formular: C10H12ClNO2
• Molecular Mass: 213.66078
• Monoisotopic Mass: 213.05565631
• SMILES: O=[N+](c1cc(C(C)(C)C)ccc1Cl)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Cl)C(C)(C)C
• InChI: InChI=1S/C10H12ClNO2/c1-10(2,3)7-4-5-8(11)9(6-7)12(13)14/h4-6H,1-3H3
• InChIKey: AGZGOTUKAZSIIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-1-chloro-2-nitrobenzene
• IUPAC Traditional name: 4-tert-butyl-1-chloro-2-nitrobenzene
• Synonyms: 4-tert-Butyl-1-chloro-2-nitrobenzene

Database IDs

• CAS Number: 58574-05-3
• MDL Number: MFCD07368382
• PubChem SID: 180672653
• PubChem CID: 11961742

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0623307
• LogD (pH = 7.4): 4.0623307
• Log P: 4.0623307
• Molar Refractivity: 55.8492 cm^3
• Polarizability: 21.397934 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%