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Name
2-[3-(DIMETHYLAMINO)-1-METHOXY-2-PROPENYLIDENE]MALONONITRILE
- EINECS
- CAS No. 95689-38-6
- Article Data8
- CAS DataBase
- Density 1.078g/cm3
- Solubility
- Melting Point 130°
- Formula C9H11N3O
- Boiling Point 323.1 °C at 760 mmHg
- Molecular Weight 177.206
- Flash Point 149.2 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
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Hazard Symbols
Xi
- Synonyms Propanedinitrile,[3-(dimethylamino)-1-methoxy-2-propenylidene]- (9CI);1,1-Dicyano-2-methoxy-4-dimethylamino-1,3-butadiene;
- PSA 60.05000
- LogP 1.00936
1,1-Dicyano-2-methoxy-4-dimethylamino-1,3-butadiene Specification
The 1,1-Dicyano-2-methoxy-4-dimethylamino-1,3-butadiene with the CAS number 95689-38-6 is also called Propanedinitrile,2-[3-(dimethylamino)-1-methoxy-2-propen-1-ylidene]-. The systematic name is [3-(dimethylamino)-1-methoxyprop-2-en-1-ylidene]propanedinitrile. Its molecular formula is C9H11N3O. This chemical belongs to the following product categories: (1)Blocks; (2)BuildingBlocks.
The properties of the 1,1-Dicyano-2-methoxy-4-dimethylamino-1,3-butadiene are: (1)ACD/LogP: 0.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.89; (4)ACD/LogD (pH 7.4): -0.82; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 3.52; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 60.05 Å2; (13)Index of Refraction: 1.506; (14)Molar Refractivity: 48.83 cm3; (15)Molar Volume: 164.3 cm3; (16)Polarizability: 19.36×10-24cm3; (17)Surface Tension: 42.2 dyne/cm; (18)Enthalpy of Vaporization: 56.5 kJ/mol; (19)Vapour Pressure: 0.000268 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: N#C/C(C#N)=C(\OC)C=CN(C)C
(2)InChI: InChI=1/C9H11N3O/c1-12(2)5-4-9(13-3)8(6-10)7-11/h4-5H,1-3H3
(3)InChIKey: YEUYKZLMAGACBX-UHFFFAOYAZ
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