2-(4-methoxyphenoxy)-5-nitrobenzoyl chloride

• ChemBase ID: 79202
• Molecular Formular: C14H10ClNO5
• Molecular Mass: 307.6859
• Monoisotopic Mass: 307.02475011
• SMILES: [N+](=O)(c1ccc(c(c1)C(=O)Cl)Oc1ccc(cc1)OC)[O-]
• Canonical SMILES: COc1ccc(cc1)Oc1ccc(cc1C(=O)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C14H10ClNO5/c1-20-10-3-5-11(6-4-10)21-13-7-2-9(16(18)19)8-12(13)14(15)17/h2-8H,1H3
• InChIKey: ZHLCCUQAQOFEBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenoxy)-5-nitrobenzoyl chloride
• IUPAC Traditional name: 2-(4-methoxyphenoxy)-5-nitrobenzoyl chloride
• Synonyms: 2-(4-methoxyphenoxy)-5-nitrobenzene-1-carbonyl chloride

Database IDs

• CAS Number: 175135-69-0
• MDL Number: MFCD00067813
• PubChem SID: 162043965
• PubChem CID: 2774830

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4467585
• LogD (pH = 7.4): 3.4467585
• Log P: 3.4467585
• Molar Refractivity: 77.2014 cm^3
• Polarizability: 28.884169 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true