2-chloro-N-(3,4-dihydro-2H-1-benzopyran-4-yl)acetamide

• ChemBase ID: 249299
• Molecular Formular: C11H12ClNO2
• Molecular Mass: 225.67148
• Monoisotopic Mass: 225.05565631
• SMILES: c12C(NC(=O)CCl)CCOc1cccc2
• Canonical SMILES: ClCC(=O)NC1CCOc2c1cccc2
• InChI: InChI=1S/C11H12ClNO2/c12-7-11(14)13-9-5-6-15-10-4-2-1-3-8(9)10/h1-4,9H,5-7H2,(H,13,14)
• InChIKey: NSLMBOGOVJIBJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3,4-dihydro-2H-1-benzopyran-4-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(3,4-dihydro-2H-1-benzopyran-4-yl)acetamide
• Synonyms: 2-chloro-N-3,4-dihydro-2H-chromen-4-ylacetamide

Database IDs

• CAS Number: 91089-68-8
• MDL Number: MFCD06655688
• PubChem SID: 164305209
• PubChem CID: 4962260

CALCULATED PROPERTIES

• Acid pKa: 11.336994
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2457347
• LogD (pH = 7.4): 1.2456908
• Log P: 1.2457353
• Molar Refractivity: 57.7582 cm^3
• Polarizability: 22.539272 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): 1.427

Product Information

• Purity: 95%