4-chloro-1-(cyclopropylmethoxy)-2-nitrobenzene

• ChemBase ID: 248221
• Molecular Formular: C10H10ClNO3
• Molecular Mass: 227.6443
• Monoisotopic Mass: 227.03492087
• SMILES: [N+](=O)(c1cc(ccc1OCC1CC1)Cl)[O-]
• Canonical SMILES: Clc1ccc(c(c1)[N+](=O)[O-])OCC1CC1
• InChI: InChI=1S/C10H10ClNO3/c11-8-3-4-10(9(5-8)12(13)14)15-6-7-1-2-7/h3-5,7H,1-2,6H2
• InChIKey: JKOLPQRPTIVLSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-(cyclopropylmethoxy)-2-nitrobenzene
• IUPAC Traditional name: 4-chloro-1-(cyclopropylmethoxy)-2-nitrobenzene
• Synonyms: 4-chloro-1-(cyclopropylmethoxy)-2-nitrobenzene

Database IDs

• PubChem SID: 164304131
• PubChem CID: 71758415

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1401806
• LogD (pH = 7.4): 3.1401806
• Log P: 3.1401806
• Molar Refractivity: 56.5927 cm^3
• Polarizability: 21.45308 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.559

Product Information

• Purity: 95%