IUPAC Name: tert-Butyl (2S)-2-cyanopyrrolidine-1-carboxylate
Synonyms of (S)-1-Boc-2-cyanopyrrolidine (CAS NO.228244-04-0): tert-Butyl (2S)-2-cyanopyrrolidine-1-carboxylate ; (S)-1-Boc-2-Pyrrolidinecarbonitrile ; (S)-1-(tert-Butoxycarbonyl)-2-Pyrrolidinecarbonitrile
CAS NO: 228244-04-0
Molecular Formula: C10H16N2O2
Molecular Weight: 196.25
Molecular Structure:
H bond acceptors: 4
H bond donors: 0
Freely Rotating Bonds: 2
Polar Surface Area: 53.33 Å2
Index of Refraction: 1.488
Molar Refractivity: 51.96 cm3
Molar Volume: 180 cm3
Surface Tension: 41.2 dyne/cm
Density: 1.08 g/cm3
Flash Point: 140 °C
Melting Point: 33-36°C
Alpha : -105.5 º (c=1, chloroform)
Enthalpy of Vaporization: 54.86 kJ/mol
Boiling Point: 307.9 °C at 760 mmHg
Vapour Pressure: 0.000703 mmHg at 25°C
SMILES: O=C(OC(C)(C)C)N1[C@H](C#N)CCC1
InChI: InChI=1/C10H16N2O2/c1-10(2,3)14-9(13)12-6-4-5-8(12)7-11/h8H,4-6H2,1-3H3/t8-/m0/s1
InChIKey: MDMSZBHMBCNYNO-QMMMGPOBBF
Std. InChI: InChI=1S/C10H16N2O2/c1-10(2,3)14-9(13)12-6-4-5-8(12)7-11/h8H,4-6H2,1-3H3/t8-/m0/s1
Std. InChIKey: MDMSZBHMBCNYNO-QMMMGPOBSA-N
Product Categories of (S)-1-Boc-2-cyanopyrrolidine (CAS NO.228244-04-0): Pyrrole & Pyrrolidine & Pyrroline; Chiral Building Blocks; Heterocyclic Building Blocks; Pyrrolidines
Risk Statements: 20/21/22-36/37/38
R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.
R36/37/38: irritating to eyes, respiratory system and skin.
Safety Statements: 26-36/37/39
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.
RIDADR: 3439
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