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

• ChemBase ID: 247288
• Molecular Formular: C9H8ClNO
• Molecular Mass: 181.61892
• Monoisotopic Mass: 181.02944156
• SMILES: n1c(oc2c1cccc2)C(Cl)C
• Canonical SMILES: CC(c1nc2c(o1)cccc2)Cl
• InChI: InChI=1S/C9H8ClNO/c1-6(10)9-11-7-4-2-3-5-8(7)12-9/h2-6H,1H3
• InChIKey: PBDKIPQEQVWJHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10691335
• PubChem SID: 164303198
• PubChem CID: 43113948

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.549038
• LogD (pH = 7.4): 2.5490382
• Log P: 2.5490382
• Molar Refractivity: 46.4109 cm^3
• Polarizability: 19.321136 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.506

Product Information

• Purity: 95%