8-(chloromethyl)-6-nitro-2,4-dihydro-1,3-benzodioxine

• ChemBase ID: 230856
• Molecular Formular: C9H8ClNO4
• Molecular Mass: 229.61712
• Monoisotopic Mass: 229.01418542
• SMILES: [N+](=O)(c1cc2c(c(c1)CCl)OCOC2)[O-]
• Canonical SMILES: ClCc1cc(cc2c1OCOC2)[N+](=O)[O-]
• InChI: InChI=1S/C9H8ClNO4/c10-3-6-1-8(11(12)13)2-7-4-14-5-15-9(6)7/h1-2H,3-5H2
• InChIKey: PSVFVAYNOKLOMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(chloromethyl)-6-nitro-2,4-dihydro-1,3-benzodioxine
• IUPAC Traditional name: 8-(chloromethyl)-6-nitro-2,4-dihydro-1,3-benzodioxine
• Synonyms: 8-Chloromethyl-6-nitro-4H-benzo[1,3]dioxine

Database IDs

• CAS Number: 99849-17-9
• MDL Number: MFCD00173700
• PubChem SID: 164286766
• PubChem CID: 3775828

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1571536
• LogD (pH = 7.4): 2.1571536
• Log P: 2.1571536
• Molar Refractivity: 54.1204 cm^3
• Polarizability: 20.332865 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 1.716

Product Information

• Purity: 95%