1-chloro-2-methyl-4-nitro-5-(propan-2-yloxy)benzene

• ChemBase ID: 90686
• Molecular Formular: C10H12ClNO3
• Molecular Mass: 229.66018
• Monoisotopic Mass: 229.05057093
• SMILES: [N+](=O)(c1cc(c(cc1OC(C)C)Cl)C)[O-]
• Canonical SMILES: CC(Oc1cc(Cl)c(cc1[N+](=O)[O-])C)C
• InChI: InChI=1S/C10H12ClNO3/c1-6(2)15-10-5-8(11)7(3)4-9(10)12(13)14/h4-6H,1-3H3
• InChIKey: BXIHEXKVDALKGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-methyl-4-nitro-5-(propan-2-yloxy)benzene
• IUPAC Traditional name: 1-chloro-5-isopropoxy-2-methyl-4-nitrobenzene
• Synonyms: 4-Chloro-5-methyl-2-[(prop-2-y)loxy]nitrobenzene; 5-Chloro-4-methyl-2-nitrophenyl prop-2-yl ether; 2-Chloro-4-isopropoxy-5-nitrotoluene

Database IDs

• CAS Number: 1032903-50-6
• PubChem SID: 162077441
• PubChem CID: 45790324

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6464078
• LogD (pH = 7.4): 3.6464078
• Log P: 3.6464078
• Molar Refractivity: 58.8593 cm^3
• Polarizability: 22.098404 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant