6-(chloromethyl)-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 242055
• Molecular Formular: C8H6ClNO2
• Molecular Mass: 183.59174
• Monoisotopic Mass: 183.00870612
• SMILES: c1(=O)[nH]c2c(o1)cc(cc2)CCl
• Canonical SMILES: ClCc1ccc2c(c1)oc(=O)[nH]2
• InChI: InChI=1S/C8H6ClNO2/c9-4-5-1-2-6-7(3-5)12-8(11)10-6/h1-3H,4H2,(H,10,11)
• InChIKey: MYHPYPWWFFXQDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(chloromethyl)-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 6-(chloromethyl)-3H-1,3-benzoxazol-2-one
• Synonyms: 6-(chloromethyl)-2,3-dihydro-1,3-benzoxazol-2-one

Database IDs

• MDL Number: MFCD19646937
• PubChem SID: 164297965
• PubChem CID: 15422982

CALCULATED PROPERTIES

• Acid pKa: 9.479207
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9188254
• LogD (pH = 7.4): 1.9154451
• Log P: 1.9188687
• Molar Refractivity: 46.1311 cm^3
• Polarizability: 17.034641 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.72

Product Information

• Purity: 95%