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

• ChemBase ID: 145979
• Molecular Formular: C9H6ClNO3
• Molecular Mass: 211.60184
• Monoisotopic Mass: 211.00362074
• SMILES: c1cc2c(cc1C(=O)CCl)oc(=O)[nH]2
• Canonical SMILES: ClCC(=O)c1ccc2c(c1)oc(=O)[nH]2
• InChI: InChI=1S/C9H6ClNO3/c10-4-7(12)5-1-2-6-8(3-5)14-9(13)11-6/h1-3H,4H2,(H,11,13)
• InChIKey: KOOWFDRPKXUCRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-chloroacetyl)-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 6-(2-chloroacetyl)-3H-1,3-benzoxazol-2-one
• Synonyms: 6-Chloroacetyl-2-benzoxazolinone; 6-(chloroacetyl)-1,3-benzoxazol-2(3H)-one; 6-氯乙酰基-2-苯并噁唑酮

Database IDs

• CAS Number: 54903-10-5
• MDL Number: MFCD01664322
• PubChem SID: 24877553; 162240179
• PubChem CID: 1988981

CALCULATED PROPERTIES

• Acid pKa: 9.321937
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4265558
• LogD (pH = 7.4): 1.4217095
• Log P: 1.426618
• Molar Refractivity: 51.4202 cm^3
• Polarizability: 18.98839 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 270-274 °C(lit.)
• Hydrophobicity(logP): 0.71

Safety Information

• RTECS: DM5286650
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C9H6ClNO3

DETAILS

Sigma Aldrich - 535400

Packaging
1 g in glass bottle