3-methyl-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 89478
• Molecular Formular: C8H7NO2
• Molecular Mass: 149.14668
• Monoisotopic Mass: 149.04767847
• SMILES: o1c2c(cccc2)n(c1=O)C
• Canonical SMILES: Cn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C8H7NO2/c1-9-6-4-2-3-5-7(6)11-8(9)10/h2-5H,1H3
• InChIKey: QRMRRLXXFHXMBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-methyl-1,3-benzoxazol-2-one
• Synonyms: 3-Methyl-2(3H)-benzoxazolone; 3-Methyl-2-benzoxazolinone; 3-Methyl-3H-benzoxazol-2-one; 3-methyl-2-benzoxazolinone; 3-甲基-2(3H)-苯并噁唑酮; 3-甲基-2-苯并噁唑酮

Database IDs

• CAS Number: 21892-80-8
• MDL Number: MFCD00748831
• Beilstein Number: 131018
• PubChem SID: 162076358
• PubChem CID: 30846

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1956927
• LogD (pH = 7.4): 1.1956927
• Log P: 1.1956927
• Molar Refractivity: 39.3801 cm^3
• Polarizability: 15.158447 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82-86°C; 83-87 °C

Safety Information

• RTECS: DM5275450
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.5% (GC); 98%
• Empirical Formula (Hill Notation): C8H7NO2

DETAILS

Sigma Aldrich - 711594

Packaging
5, 25 g in poly bottle