3-(2-chloroethyl)-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 265347
• Molecular Formular: C9H8ClNO2
• Molecular Mass: 197.61832
• Monoisotopic Mass: 197.02435618
• SMILES: c1(=O)n(c2c(o1)cccc2)CCCl
• Canonical SMILES: ClCCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C9H8ClNO2/c10-5-6-11-7-3-1-2-4-8(7)13-9(11)12/h1-4H,5-6H2
• InChIKey: DJISYJAOCOHHGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloroethyl)-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-(2-chloroethyl)-1,3-benzoxazol-2-one
• Synonyms: 3-(2-chloroethyl)-2,3-dihydro-1,3-benzoxazol-2-one

Database IDs

• MDL Number: MFCD00994933
• PubChem SID: 164321257
• PubChem CID: 14007593

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8601825
• LogD (pH = 7.4): 1.8601825
• Log P: 1.8601825
• Molar Refractivity: 48.7234 cm^3
• Polarizability: 18.862207 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 1.676

Product Information

• Purity: 95%