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

• ChemBase ID: 104311
• Molecular Formular: C8H7NO3
• Molecular Mass: 165.14608
• Monoisotopic Mass: 165.04259309
• SMILES: COc1cc2c([nH]c(=O)o2)cc1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)[nH]2
• InChI: InChI=1S/C8H7NO3/c1-11-5-2-3-6-7(4-5)12-8(10)9-6/h2-4H,1H3,(H,9,10)
• InChIKey: MKMCJLMBVKHUMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 6-methoxy-3H-1,3-benzoxazol-2-one
• Synonyms: 6-Methoxy-2-benzoxazolinone; 6-METHOXY-2-BENZOXAZOLINONE; 6-Methoxy-2(3H)-benzoxazolone; Coixol; 6-Methoxy-2-benzoxazolinone; 6-Methoxy-2(3H)-benzoxazolone; 6-甲氧基-2-苯并噁唑酮; 6-甲氧基-2-苯噁唑啉酮

Database IDs

• CAS Number: 532-91-2
• MDL Number: MFCD00051726
• Beilstein Number: 141041
• PubChem SID: 24878693; 24896565; 162093062
• PubChem CID: 10772

CALCULATED PROPERTIES

• Acid pKa: 9.664939
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1739271
• LogD (pH = 7.4): 1.1717197
• Log P: 1.1739553
• Molar Refractivity: 42.7274 cm^3
• Polarizability: 15.873591 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: light tan; Powder
• Melting Point: 151-156 °C(lit.); 152-156°C

Safety Information

• Storage Condition: 2-8°C
• RTECS: DM5275200
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%; 98.0; 98+%
• Empirical Formula (Hill Notation): C8H7NO3

DETAILS

MP Biomedicals - 02155406

Light tan crystals

Sigma Aldrich - 543551

Packaging
1 g in glass bottle