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| CAS No.: | 13361-30-3 |
|---|---|
| Name: | Isopropyl 2-cyanoacetate |
| Molecular Structure: | |
|
|
|
| Formula: | C6H9NO2 |
| Molecular Weight: | 127.143 |
| Synonyms: | Aceticacid, cyano-, 1-methylethyl ester (9CI);Acetic acid, cyano-, isopropyl ester(7CI,8CI);Cyanoacetic acid isopropyl ester;Isopropyl cyanoacetate;NSC 1071; |
| EINECS: | 236-421-3 |
| Density: | 1.019 g/cm3 |
| Boiling Point: | 194.452 °C at 760 mmHg |
| Flash Point: | 78.871 °C |
| Solubility: | Slightly soluble in water. |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 23-26-36/37/39 |
| PSA: | 50.09000 |
| LogP: | 0.85168 |
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Chemistry
Product Name: Acetic acid, cyano-, isopropyl ester (CAS NO.13361-30-3)
Molecular Formula: C6H9NO2
Molecular Weight: 127.14g/mol
Mol File: 13361-30-3.mol
EINECS: 236-421-3
Boiling point: 194.5 °C at 760 mmHg
Flash Point: 78.9 °C
Density: 1.018 g/cm3
Refractive index: 207 °C(lit.)
Surface Tension: 33.9 dyne/cm
Enthalpy of Vaporization: 43.06 kJ/mol
Vapour Pressure: 441 mmHg at 25°C
XLogP3-AA: 0.8
H-Bond Donor: 0
H-Bond Acceptor: 3
Structure Descriptors of Acetic acid, cyano-, isopropyl ester (CAS NO.13361-30-3):
IUPAC Name: propan-2-yl 2-cyanoacetate
Canonical SMILES: CC(C)OC(=O)CC#N
InChI: InChI=1S/C6H9NO2/c1-5(2)9-6(8)3-4-7/h5H,3H2,1-2H3
InChIKey: BESQLCCRQYTQQI-UHFFFAOYSA-N
Product Categories: Aliphatics; C6 to C7; Carbonyl Compounds; Esters
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | oral | 4960mg/kg (4960mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | Personal Communication from LONZA Ltd., CH-4002, Basel, SwitzerlandVol. 13FEB1981, |
| rabbit | LD50 | oral | 2500mg/kg (2500mg/kg) | Personal Communication from LONZA Ltd., CH-4002, Basel, SwitzerlandVol. 13FEB1981, |
Safety Profile
Safety Information of Acetic acid, cyano-, isopropyl ester (CAS NO.13361-30-3):
Hazard Codes: Xi
Risk Statements: 36/37/38
36: Irritating to the eyes
37: Irritating to the respiratory system
38: Irritating to the skin
Safety Statements: 23-24/25-36/37/39-26
23: Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer)
24: Avoid contact with skin
25: Avoid contact with eyes
26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36: Wear suitable protective clothing
37: Wear suitable gloves
39: Wear eye/face protection
WGK Germany: 2
RTECS: AG4270000
Specification
Acetic acid, cyano-, isopropyl ester , its CAS NO. is 13361-30-3, the synonyms are 3-02-00-01632 (Beilstein Handbook Reference) ; BRN 1756014 ; EINECS 236-421-3 ; Isopropyl cyanoacetate ; NSC 1071 .