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

• ChemBase ID: 267465
• Molecular Formular: C10H10ClNO2
• Molecular Mass: 211.6449
• Monoisotopic Mass: 211.04000625
• SMILES: c1(=O)n(c2c(o1)cccc2)CCCCl
• Canonical SMILES: ClCCCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C10H10ClNO2/c11-6-3-7-12-8-4-1-2-5-9(8)14-10(12)13/h1-2,4-5H,3,6-7H2
• InChIKey: KRABBWWLDWGYGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09811141
• PubChem SID: 164323375
• PubChem CID: 10036072

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9201423
• LogD (pH = 7.4): 1.9201423
• Log P: 1.9201423
• Molar Refractivity: 53.5888 cm^3
• Polarizability: 20.690035 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.005

Product Information

• Purity: 95%