3-(7-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)propanenitrile

• ChemBase ID: 296460
• Molecular Formular: C11H9ClN2O2
• Molecular Mass: 236.65436
• Monoisotopic Mass: 236.03525522
• SMILES: c1cc2c(cc1Cl)OCC(=O)N2CCC#N
• Canonical SMILES: N#CCCN1C(=O)COc2c1ccc(c2)Cl
• InChI: InChI=1S/C11H9ClN2O2/c12-8-2-3-9-10(6-8)16-7-11(15)14(9)5-1-4-13/h2-3,6H,1,5,7H2
• InChIKey: YQNYBLJSYUPIGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(7-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)propanenitrile
• IUPAC Traditional name: 3-(7-chloro-3-oxo-2H-1,4-benzoxazin-4-yl)propanenitrile
• Synonyms: 6-Chloro-2,3-dihydro-3-oxo-4H-1,4-benzoxazine-4-propionitrile; 6-Chloro-3-oxo-2,3-dihydro-4H-1,4-benzoxazine-4-propionitrile; 6-氯-2,3-二氢-3-羰基-4H-1,4-苯并噁嗪-4-丙腈

Database IDs

• CAS Number: 351003-20-8
• MDL Number: MFCD01834020
• PubChem SID: 180681991
• PubChem CID: 42553040

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9956696
• LogD (pH = 7.4): 0.9956696
• Log P: 0.9956696
• Molar Refractivity: 58.5091 cm^3
• Polarizability: 22.461699 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-132°C

Safety Information

• European Hazard Symbols: X
• 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

Product Information

• Purity: 98%