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| CAS No.: | 72479-05-1 |
|---|---|
| Name: | (S)-5-(BROMOMETHYL)-2-PYRROLIDINONE |
| Molecular Structure: | |
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| Formula: | C5H8BrNO |
| Molecular Weight: | 178.029 |
| Synonyms: | 2-Pyrrolidinone,5-(bromomethyl)-, (S)-;(S)-5-(Bromomethyl)-2-pyrrolidinone;(5S)-5-(bromomethyl)pyrrolidin-2-one;(5S)-5-(Brommethyl)pyrrolidin-2-on;(5S)-5-(Bromomethyl)pyrrolidin-2-one;2-pyrrolidinone, 5-(bromomethyl)-, (5S)-; |
| Density: | 1.541 g/cm3 |
| Melting Point: | 75-79°C |
| Boiling Point: | 336.1 °C at 760 mmHg |
| Flash Point: | 157.1 °C |
| Hazard Symbols: | Xn |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 29.10000 |
| LogP: | 0.98870 |
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Specification
The (S)-5-(Bromomethyl)-2-pyrrolidinone, with the CAS registry number 72479-05-1, has the systematic name and IUPAC name of (5S)-5-(bromomethyl)pyrrolidin-2-one. It belongs to the product categories of Halometyl and Pharmacetical. And its the molecular formula is C5H8BrNO.
The physical properties of (S)-5-(Bromomethyl)-2-pyrrolidinone are as followings: (1)ACD/LogP: -0.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.77; (4)ACD/LogD (pH 7.4): -0.77; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 9.06; (8)ACD/KOC (pH 7.4): 9.06; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 20.31 Å2; (13)Index of Refraction: 1.506; (14)Molar Refractivity: 34.35 cm3; (15)Molar Volume: 115.4 cm3; (16)Polarizability: 13.61×10-24cm3; (17)Surface Tension: 37 dyne/cm; (18)Density: 1.541 g/cm3; (19)Flash Point: 157.1 °C; (20)Enthalpy of Vaporization: 57.92 kJ/mol; (21)Boiling Point: 336.1 °C at 760 mmHg; (22)Vapour Pressure: 0.000115 mmHg at 25°C.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C1N[C@H](CBr)CC1
(2)InChI: InChI=1/C5H8BrNO/c6-3-4-1-2-5(8)7-4/h4H,1-3H2,(H,7,8)/t4-/m0/s1
(3)InChIKey: QFOSFXPTXNRRMF-BYPYZUCNBW