2-chloro-N-(3,4,5-trimethoxyphenyl)acetamide

• ChemBase ID: 27048
• Molecular Formular: C11H14ClNO4
• Molecular Mass: 259.68616
• Monoisotopic Mass: 259.06113561
• SMILES: c1(c(cc(cc1OC)NC(=O)CCl)OC)OC
• Canonical SMILES: ClCC(=O)Nc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C11H14ClNO4/c1-15-8-4-7(13-10(14)6-12)5-9(16-2)11(8)17-3/h4-5H,6H2,1-3H3,(H,13,14)
• InChIKey: VSRMXUOEQLPQSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3,4,5-trimethoxyphenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(3,4,5-trimethoxyphenyl)acetamide
• Synonyms: 2-Chloro-N-(3,4,5-trimethoxyphenyl)acetamide

Database IDs

• CAS Number: 39901-45-6
• MDL Number: MFCD00524910
• PubChem SID: 160990355
• PubChem CID: 2113306

CALCULATED PROPERTIES

• Acid pKa: 13.227333
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2752862
• LogD (pH = 7.4): 1.2752856
• Log P: 1.2752862
• Molar Refractivity: 65.0638 cm^3
• Polarizability: 24.689232 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Partition Coefficient: 1.06648
• Hydrophobicity(logP): 1.134

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%