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

• ChemBase ID: 270191
• Molecular Formular: C10H12BrNO3
• Molecular Mass: 274.11118
• Monoisotopic Mass: 273.00005525
• SMILES: [N+](=O)(c1cc(c(OC(C)C)cc1)CBr)[O-]
• Canonical SMILES: BrCc1cc(ccc1OC(C)C)[N+](=O)[O-]
• InChI: InChI=1S/C10H12BrNO3/c1-7(2)15-10-4-3-9(12(13)14)5-8(10)6-11/h3-5,7H,6H2,1-2H3
• InChIKey: PTVGPAWJRQOLSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12177342
• PubChem SID: 164326101
• PubChem CID: 43473041

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3016791
• LogD (pH = 7.4): 3.3016791
• Log P: 3.3016791
• Molar Refractivity: 61.8637 cm^3
• Polarizability: 23.056665 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 3.724

Product Information

• Purity: 95%