2-(3-chloropropyl)-1,3-benzoxazole

• ChemBase ID: 261489
• Molecular Formular: C10H10ClNO
• Molecular Mass: 195.6455
• Monoisotopic Mass: 195.04509163
• SMILES: n1c(oc2c1cccc2)CCCCl
• Canonical SMILES: ClCCCc1nc2c(o1)cccc2
• InChI: InChI=1S/C10H10ClNO/c11-7-3-6-10-12-8-4-1-2-5-9(8)13-10/h1-2,4-5H,3,6-7H2
• InChIKey: NCCSSFGYRMYCFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloropropyl)-1,3-benzoxazole
• IUPAC Traditional name: 2-(3-chloropropyl)-1,3-benzoxazole
• Synonyms: 2-(3-chloropropyl)-1,3-benzoxazole

Database IDs

• MDL Number: MFCD11187370
• PubChem SID: 164317399
• PubChem CID: 11252564

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5059388
• LogD (pH = 7.4): 2.5059478
• Log P: 2.5059478
• Molar Refractivity: 51.3714 cm^3
• Polarizability: 21.081663 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 2.455

Product Information

• Purity: 95%