6-chloro-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 57708
• Molecular Formular: C7H4ClNO2
• Molecular Mass: 169.56516
• Monoisotopic Mass: 168.99305605
• SMILES: c1(=O)[nH]c2c(o1)cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)oc(=O)[nH]2
• InChI: InChI=1S/C7H4ClNO2/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10)
• InChIKey: MATCZHXABVLZIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 6-chloro-2-benzoxazolinone; 2-benzoxazolinone, 6-chloro-
• Synonyms: 6-Chlorobenzoxazolin-2-one; 6-Chloro-1,3-benzoxazol-2(3H)-one; 6-Chlorobenzoxazol-2(3H)-one; 6-氯苯并恶唑酮

Database IDs

• CAS Number: 19932-84-4
• MDL Number: MFCD00463914
• PubChem SID: 162062471; 24860417
• PubChem CID: 29858

CALCULATED PROPERTIES

• Acid pKa: 9.475557
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9356277
• LogD (pH = 7.4): 1.9322189
• Log P: 1.9356713
• Molar Refractivity: 41.069 cm^3
• Polarizability: 15.262278 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194-197°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: DM5252000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• TSCA Listed: false
• 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

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C7H4ClNO2

DETAILS

Sigma Aldrich - 33673

Legal Information
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