1-[2-(chloromethyl)-1,3-benzoxazol-7-yl]ethan-1-one

• ChemBase ID: 44640
• Molecular Formular: C10H8ClNO2
• Molecular Mass: 209.62902
• Monoisotopic Mass: 209.02435618
• SMILES: n1c(oc2c(C(=O)C)cccc12)CCl
• Canonical SMILES: ClCc1nc2c(o1)c(ccc2)C(=O)C
• InChI: InChI=1S/C10H8ClNO2/c1-6(13)7-3-2-4-8-10(7)14-9(5-11)12-8/h2-4H,5H2,1H3
• InChIKey: QUADRZLCQLTRBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(chloromethyl)-1,3-benzoxazol-7-yl]ethan-1-one
• IUPAC Traditional name: 1-[2-(chloromethyl)-1,3-benzoxazol-7-yl]ethanone
• Synonyms: 1-[2-(Chloromethyl)-1,3-benzoxazol-7-yl]-1-ethanone

Database IDs

• MDL Number: MFCD11841033
• PubChem SID: 162049403
• PubChem CID: 36995562

CALCULATED PROPERTIES

• Acid pKa: 15.083365
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5379214
• LogD (pH = 7.4): 1.5379214
• Log P: 1.5379214
• Molar Refractivity: 52.3198 cm^3
• Polarizability: 21.235146 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 78 °C; 77-78°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%