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

• ChemBase ID: 292114
• Molecular Formular: C9H10ClNO3
• Molecular Mass: 215.6336
• Monoisotopic Mass: 215.03492087
• SMILES: O=[N+](c1ccc(Cl)c(OC(C)C)c1)[O-]
• Canonical SMILES: CC(Oc1cc(ccc1Cl)[N+](=O)[O-])C
• InChI: InChI=1S/C9H10ClNO3/c1-6(2)14-9-5-7(11(12)13)3-4-8(9)10/h3-6H,1-2H3
• InChIKey: QKZLSNHQKFSBBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-nitro-2-(propan-2-yloxy)benzene
• IUPAC Traditional name: 1-chloro-2-isopropoxy-4-nitrobenzene
• Synonyms: 1-Chloro-2-isopropoxy-4-nitrobenzene

Database IDs

• CAS Number: 76464-51-2
• MDL Number: MFCD21333105
• PubChem SID: 180677645
• PubChem CID: 12881604

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1329863
• LogD (pH = 7.4): 3.1329863
• Log P: 3.1329863
• Molar Refractivity: 52.8139 cm^3
• Polarizability: 20.360022 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%