3-(6-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)propanenitrile

• ChemBase ID: 150589
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: Cc1ccc2c(c1)N(C(=O)CO2)CCC#N
• Canonical SMILES: Cc1cc2N(CCC#N)C(=O)COc2cc1
• InChI: InChI=1S/C12H12N2O2/c1-9-3-4-11-10(7-9)14(6-2-5-13)12(15)8-16-11/h3-4,7H,2,6,8H2,1H3
• InChIKey: SZEGFLHUNYLAOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)propanenitrile
• IUPAC Traditional name: 3-(6-methyl-3-oxo-2H-1,4-benzoxazin-4-yl)propanenitrile
• Synonyms: 3-(6-Methyl-2H-1,4-benzoxazin-3(4H)-one-4-yl)-propionitrile; 3-[6-Methyl-2H-1,4-benzodioxazin-3(4H)-one-4-yl]propionitrile; 2,3-Dihydro-6-methyl-3-oxo-4H-1,4-benzoxazine-4-propionitrile; 6-Methyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazine-4-propionitrile; 3-(6-甲基-2H-1,4-苯并噁嗪-3(4H)-酮-4-基)-丙腈; 2,3-二氢-6-甲基-3-氧-4H-1,4-苯并恶嗪-4-乙腈

Database IDs

• CAS Number: 351003-19-5
• MDL Number: MFCD03427105
• PubChem SID: 162244750; 24878944
• PubChem CID: 4524694

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9050463
• LogD (pH = 7.4): 0.9050463
• Log P: 0.9050463
• Molar Refractivity: 58.7455 cm^3
• Polarizability: 22.30038 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-130°C; 128-132 °C(lit.)

Safety Information

• European Hazard Symbols: X
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H12N2O2

DETAILS

Sigma Aldrich - 548901

Packaging
1 g in glass bottle