Name: Isopropyl 2-cyanoacetate
SKU: 13361-30-3

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Basic Information

Molecular Structure:
CAS No.:	13361-30-3
Name:	Isopropyl 2-cyanoacetate
Article Data:	6

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 Irritant
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 .