3-(5-(3a,4,5,6,7,7a-Hexahydro-4,6-methanoindanyl))-1,1-dimethylurea
[CAS# 18530-56-8]

Identification

• Name: 3-(5-(3a,4,5,6,7,7a-Hexahydro-4,6-methanoindanyl))-1,1-dimethylurea
• Synonyms: Urea, N,N-Dimethyl-N'-(Octahydro-4,7-Methano-1H-Inden-5-Yl)-, (3A.Alpha.,4.Alpha.,5.Alpha.,7.Alpha.,7A.Alpha.)-; (3Aalpha,4Alpha,5Alpha,7Alpha,7Aalpha)-1,1-Dimethyl-3-(Octahydro-4,7-Methano-1H-Inden-5-Yl)Urea; 1,1-Dimethyl-3-(Hexahydro-4,7-Methanoindan-5-Yl)Urea
• Molecular Formula: C₁₃H₂₂N₂O
• Molecular Weight: 222.33
• CAS Registry Number: 18530-56-8 (2163-79-3)
• EINECS: 242-406-2
• SMILES: CN(C(=O)NC2C3C1CCCC1C(C2)C3)C
• InChI: 1S/C13H22N2O/c1-15(2)13(16)14-12-7-8-6-11(12)10-5-3-4-9(8)10/h8-12H,3-7H2,1-2H3,(H,14,16)
• InChIKey: YGLMVCVJLXREAK-UHFFFAOYSA-N

Properties

• Density: 1.104g/cm³ (Cal.)
• Boiling point: 395.822°C at 760 mmHg (Cal.)
• Flash point: 193.186°C (Cal.)

References

• (1): Igor V. Tetko, Vsevolod Yu. Tanchuk, Tamara N. Kasheva, and Alessandro E. P. Villa. Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices, J. Chem. Inf. Comput. Sci., 2001, 41 (6), pp 1488–1493