-
Name
2-Cyanobutanedioicacid,dimethylester
- EINECS
- CAS No. 6283-71-2
- Article Data10
- CAS DataBase
- Density 1.181g/cm3
- Solubility
- Melting Point
- Formula C7H9NO4
- Boiling Point 287.9 °C at 760 mmHg
- Molecular Weight 171.153
- Flash Point 124.1 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms Butanedioicacid, cyano-, dimethyl ester (9CI);Succinic acid, cyano-, dimethyl ester(7CI,8CI);(?à)-Dimethylcyanosuccinate;Dimethyl 2-cyanosuccinate;Dimethyl cyanosuccinate;NSC 7708;
- PSA 76.39000
- LogP -0.13772
2-Cyanosuccinic acid dimethyl ester Specification
The 2-Cyanosuccinic acid dimethyl ester, with CAS registry number 6283-71-2, has the systematic name of dimethyl 2-cyanobutanedioate. Besides this, it is also called butanedioic acid, 2-cyano-, dimethyl ester. And its classification code is Drug / Therapeutic Agent. The chemical formula of this chemical is C7H9NO4.
Physical properties of 2-Cyanosuccinic acid dimethyl ester: (1)ACD/LogP: 0.21; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 5; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 5; (6)Polar Surface Area: 76.39 Å2; (7)Index of Refraction: 1.436; (8)Molar Refractivity: 37.9 cm3; (9)Molar Volume: 144.8 cm3; (10)Polarizability: 15.02×10-24cm3; (11)Surface Tension: 40.7 dyne/cm; (12)Enthalpy of Vaporization: 52.71 kJ/mol; (13)Vapour Pressure: 0.00241 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)CC(C#N)C(=O)OC
(2)InChI: InChI=1/C7H9NO4/c1-11-6(9)3-5(4-8)7(10)12-2/h5H,3H2,1-2H3
(3)InChIKey: PJAMMJHRVPQDMS-UHFFFAOYAP
(4)Std. InChI: InChI=1S/C7H9NO4/c1-11-6(9)3-5(4-8)7(10)12-2/h5H,3H2,1-2H3
(5)Std. InChIKey: PJAMMJHRVPQDMS-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD | intraperitoneal | > 500mg/kg (500mg/kg) | "Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 4, Pg. 322, 1952. |
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