2-[3-(chloromethyl)phenoxy]acetamide

• ChemBase ID: 265546
• Molecular Formular: C9H10ClNO2
• Molecular Mass: 199.6342
• Monoisotopic Mass: 199.04000625
• SMILES: C(=O)(COc1cc(CCl)ccc1)N
• Canonical SMILES: ClCc1cccc(c1)OCC(=O)N
• InChI: InChI=1S/C9H10ClNO2/c10-5-7-2-1-3-8(4-7)13-6-9(11)12/h1-4H,5-6H2,(H2,11,12)
• InChIKey: JIXVNTLKOZIYEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(chloromethyl)phenoxy]acetamide
• IUPAC Traditional name: 2-[3-(chloromethyl)phenoxy]acetamide
• Synonyms: 2-[3-(chloromethyl)phenoxy]acetamide

Database IDs

• MDL Number: MFCD14705786
• PubChem SID: 164321456
• PubChem CID: 47002445

CALCULATED PROPERTIES

• Acid pKa: 14.755008
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0738573
• LogD (pH = 7.4): 1.0738573
• Log P: 1.0738573
• Molar Refractivity: 50.2949 cm^3
• Polarizability: 19.590666 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 1.118

Product Information

• Purity: 95%