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Isopropyl 2-cyanoacetate

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Name

Isopropyl 2-cyanoacetate

EINECS 236-421-3
CAS No. 13361-30-3 Density 1.019 g/cm3
Solubility Melting Point
Formula C6H9NO2 Boiling Point 194.452 °C at 760 mmHg
Molecular Weight 127.14 Flash Point 78.871 °C
Transport Information Appearance
Safety 23-26-36/37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 13361-30-3 (Acetic acid, 2-cyano-,1-methylethyl ester) Hazard Symbols IrritantXi
Synonyms

Aceticacid, cyano-, 1-methylethyl ester (9CI);Acetic acid, cyano-, isopropyl ester(7CI,8CI);Cyanoacetic acid isopropyl ester;Isopropyl cyanoacetate;NSC 1071;

 

Isopropyl 2-cyanoacetate Chemical Properties

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

Isopropyl 2-cyanoacetate 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,

Isopropyl 2-cyanoacetate Safety Profile

Safety Information of Acetic acid, cyano-, isopropyl ester (CAS NO.13361-30-3):
Hazard Codes: XiIrritant
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

Isopropyl 2-cyanoacetate 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 .

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