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

• ChemBase ID: 145829
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: c1ccc2c(c1)N(C(=O)CO2)CCC#N
• Canonical SMILES: N#CCCN1C(=O)COc2c1cccc2
• InChI: InChI=1S/C11H10N2O2/c12-6-3-7-13-9-4-1-2-5-10(9)15-8-11(13)14/h1-2,4-5H,3,7-8H2
• InChIKey: CJQMJEYOWARPGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)propanenitrile
• IUPAC Traditional name: 3-(3-oxo-2H-1,4-benzoxazin-4-yl)propanenitrile
• Synonyms: 3-[2H-1,4-Benzoazin-3(4H)-one-6-yl]propionitrile; 2,3-Dihydro-3-oxo-4H-1,4-benzoxazine-4-propionitrile; 3-[2H-1,4-苯并噁嗪-3(4H)-酮-6-基]丙腈; 2,3-二氢-3-羰基-4H-1,4-苯并噁嗪-4-丙正离子基腈

Database IDs

• CAS Number: 23866-12-8
• MDL Number: MFCD01834019
• PubChem SID: 24878094; 162240031
• PubChem CID: 4524659

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.39162493
• LogD (pH = 7.4): 0.39162493
• Log P: 0.39162493
• Molar Refractivity: 53.7043 cm^3
• Polarizability: 20.541079 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-125 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C11H10N2O2

DETAILS

Sigma Aldrich - 535621

Packaging
1 g in glass bottle