-
Name
tert-Butyl 3-(bromomethyl)pyrrolidine-1-carboxylate
- EINECS
- CAS No. 305329-97-9
- Article Data4
- CAS DataBase
- Density 1.313 g/cm3
- Solubility
- Melting Point
- Formula C10H18BrNO2
- Boiling Point 300.053 °C at 760 mmHg
- Molecular Weight 264.162
- Flash Point 135.268 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 3-Bromomethylpyrrolidine-1-carboxylicacid tert-butyl ester;
- PSA 29.54000
- LogP 2.57620
tert-Butyl 3-(bromomethyl)pyrrolidine-1-carboxylate Specification
The systematic name of tert-Butyl 3-(bromomethyl)pyrrolidine-1-carboxylate is tert-Butyl 3-(bromomethyl)pyrrolidine-1-carboxylate. With the CAS registry number 305329-97-9, it is also named as 1-Pyrrolidinecarboxylicacid, 3-(bromomethyl)-, 1,1-dimethylethyl ester. In addition, its molecular formula is C10H18BrNO2 and its molecular weight is 264.16.
The other characteristics of tert-Butyl 3-(bromomethyl)pyrrolidine-1-carboxylate can be summarized as: (1)ACD/LogP: 2.05; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.05; (4)ACD/LogD (pH 7.4): 2.05; (5)H bond acceptors: 3; (6)H bond donors: 0; (7)Freely Rotating Bonds: 3; (8)Polar Surface Area: 29.54 Å2; (9)Index of Refraction: 1.5; (10)Molar Refractivity: 59.25 cm3; (11)Molar Volume: 201.2 cm3; (12)Polarizability: 23.49×10-24cm3; (13)Surface Tension: 38.1 dyne/cm; (14)Density: 1.312 g/cm3; (15)Flash Point: 135.3 °C; (16)Enthalpy of Vaporization: 54.01 kJ/mol; (17)Boiling Point: 300.1 °C at 760 mmHg; (18)Vapour Pressure: 0.00115 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES:CC(C)(C)OC(=O)N1CCC(C1)CBr
(2)InChI:InChI=1/C10H18BrNO2/c1-10(2,3)14-9(13)12-5-4-8(6-11)7-12/h8H,4-7H2,1-3H3
(3)InChIKey:NQNGQGISAMHLST-UHFFFAOYAW
(4)Std. InChI:InChI=1S/C10H18BrNO2/c1-10(2,3)14-9(13)12-5-4-8(6-11)7-12/h8H,4-7H2,1-3H3
(5)Std. InChIKey:NQNGQGISAMHLST-UHFFFAOYSA-N
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