1-chloro-4-nitro-2-propoxybenzene

• ChemBase ID: 292116
• Molecular Formular: C9H10ClNO3
• Molecular Mass: 215.6336
• Monoisotopic Mass: 215.03492087
• SMILES: CCCOc1cc([N+](=O)[O-])ccc1Cl
• Canonical SMILES: [O-][N+](=O)c1cc(OCCC)c(cc1)Cl
• InChI: InChI=1S/C9H10ClNO3/c1-2-5-14-9-6-7(11(12)13)3-4-8(9)10/h3-4,6H,2,5H2,1H3
• InChIKey: KPMHBSITSXZPAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-nitro-2-propoxybenzene
• IUPAC Traditional name: 1-chloro-4-nitro-2-propoxybenzene
• Synonyms: 1-Chloro-4-nitro-2-propoxybenzene

Database IDs

• CAS Number: 76464-50-1
• MDL Number: MFCD21333106
• PubChem SID: 180677647
• PubChem CID: 12881603

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2389338
• LogD (pH = 7.4): 3.2389338
• Log P: 3.2389338
• Molar Refractivity: 52.9191 cm^3
• Polarizability: 20.360083 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%