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(1S,4R)-2-Aza-bicyclo[2.2.1]hept-5-en-3-one

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Name

(1S,4R)-2-Aza-bicyclo[2.2.1]hept-5-en-3-one

EINECS 421-830-3
CAS No. 130931-83-8 Density 1.199 g/cm3
Solubility Melting Point 94-97 °C(lit.)
Formula C6H7NO Boiling Point 319.302 °C at 760 mmHg
Molecular Weight 109.13 Flash Point 167.131 °C
Transport Information Appearance off-white to beige crystalline powder
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 130931-83-8 ((1S,4R)-2-Aza-bicyclo[2.2.1]hept-5-en-3-one) Hazard Symbols IrritantXi
Synonyms

2-Azabicyclo[2.2.1]hept-5-en-3-one,(1S)-;(+)-2-Azabicyclo[2.2.1]hept-5-en-3-one;(1S)-(+)-2-Azabicyclo[2.2.1]hept-5-en-3-one;(1S,4R)-(+)-2-Azabicyclo[2.2.1]hept-5-en-3-one;(1S,4R)-2-Azabicyclo[2.2.1]hept-5-en-3-one;

 

(1S,4R)-2-Aza-bicyclo[2.2.1]hept-5-en-3-one Specification

The (1S,4R)-2-Aza-bicyclo[2.2.1]hept-5-en-3-one, with the CAS registry number 130931-83-8, is also known as ZINC00158452. It belongs to the product categories of Chiral Building Blocks; Lactams; Organic Building Blocks. This chemical's molecular formula is C6H7NO and molecular weight is 109.12588. Its IUPAC name is called (1R,4S)-3-azabicyclo[2.2.1]hept-5-en-2-one. This chemical is off-white to beige crystalline powder. The product should be sealed and stored in cool and dry place.

Physical properties of (1S,4R)-2-Aza-bicyclo[2.2.1]hept-5-en-3-one: (1)ACD/LogP: -1.22; (2)ACD/LogD (pH 5.5): -1.22; (3)ACD/LogD (pH 7.4): -1.22; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 5.18; (7)ACD/KOC (pH 7.4): 5.18; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)Index of Refraction: 1.545; (11)Molar Refractivity: 28.8 cm3; (12)Molar Volume: 91 cm3; (13)Surface Tension: 39.4 dyne/cm; (14)Density: 1.198 g/cm3; (15)Flash Point: 167.1 °C; (16)Enthalpy of Vaporization: 56.09 kJ/mol; (17)Boiling Point: 319.3 °C at 760 mmHg; (18)Vapour Pressure: 0.000342 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1C2C=CC1NC2=O
(2)Isomeric SMILES: C1[C@@H]2C=C[C@H]1NC2=O
(3)InChI: InChI=1S/C6H7NO/c8-6-4-1-2-5(3-4)7-6/h1-2,4-5H,3H2,(H,7,8)/t4-,5+/m0/s1
(4)InChIKey: DDUFYKNOXPZZIW-CRCLSJGQSA-N

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