2-(2-chloro-4-formyl-6-methoxyphenoxy)acetamide

• ChemBase ID: 250803
• Molecular Formular: C10H10ClNO4
• Molecular Mass: 243.6437
• Monoisotopic Mass: 243.02983549
• SMILES: c1(c(cc(cc1OC)C=O)Cl)OCC(=O)N
• Canonical SMILES: O=Cc1cc(Cl)c(c(c1)OC)OCC(=O)N
• InChI: InChI=1S/C10H10ClNO4/c1-15-8-3-6(4-13)2-7(11)10(8)16-5-9(12)14/h2-4H,5H2,1H3,(H2,12,14)
• InChIKey: KNWGWROBBUMATG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-4-formyl-6-methoxyphenoxy)acetamide
• IUPAC Traditional name: 2-(2-chloro-4-formyl-6-methoxyphenoxy)acetamide
• Synonyms: 2-(2-chloro-4-formyl-6-methoxyphenoxy)acetamide

Database IDs

• CAS Number: 832674-69-8
• MDL Number: MFCD02256568
• PubChem SID: 164306713
• PubChem CID: 7028327

CALCULATED PROPERTIES

• Acid pKa: 14.043488
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.645491
• LogD (pH = 7.4): 0.64549106
• Log P: 0.645491
• Molar Refractivity: 58.28 cm^3
• Polarizability: 22.336554 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 0.444

Product Information

• Purity: 95%