-
Name
5-BROMO-N-TERT-BUTYLNICOTINAMIDE
- EINECS
- CAS No. 342013-78-9
- Article Data2
- CAS DataBase
- Density 1.362 g/cm3
- Solubility
- Melting Point 121-122ºC
- Formula C10H13BrN2O
- Boiling Point 352.2 °C at 760 mmHg
- Molecular Weight 257.13
- Flash Point 166.8 °C
- Transport Information
- Appearance
- Safety 26
- Risk Codes 22-36
-
Molecular Structure
- Hazard Symbols Xi,Xn
- Synonyms N-tert-Butyl 5-bromopyridine-3-carboxamide
- PSA 41.99000
- LogP 2.76330
3-Pyridinecarboxamide, 5-bromo-N-(1,1-dimethylethyl)- Specification
This chemical is called 3-Pyridinecarboxamide, 5-bromo-N-(1,1-dimethylethyl)-, and its systematic name is 5-bromo-N-tert-butylpyridine-3-carboxamide. With the molecular formula of C10H13BrN2O, its molecular weight is 257.13. The CAS registry number of this chemical is 342013-78-9. Additionally, its product categories are Blocks; Bromides; Pyridines.
Other characteristics of the 3-Pyridinecarboxamide, 5-bromo-N-(1,1-dimethylethyl)- can be summarised as followings: (1)ACD/LogP: 2.50; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.5; (4)ACD/LogD (pH 7.4): 2.5; (5)ACD/BCF (pH 5.5): 47.12; (6)ACD/BCF (pH 7.4): 47.12; (7)ACD/KOC (pH 5.5): 548.63; (8)ACD/KOC (pH 7.4): 548.65; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 33.2 Å2; (13)Index of Refraction: 1.543; (14)Molar Refractivity: 59.52 cm3; (15)Molar Volume: 188.7 cm3; (16)Polarizability: 23.59×10-24cm3; (17)Surface Tension: 41.6 dyne/cm; (18)Density: 1.362 g/cm3; (19)Flash Point: 166.8 °C; (20)Enthalpy of Vaporization: 59.7 kJ/mol; (21)Boiling Point: 352.2 °C at 760 mmHg; (22)Vapour Pressure: 3.91E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(c1cncc(Br)c1)NC(C)(C)C
2.InChI: InChI=1/C10H13BrN2O/c1-10(2,3)13-9(14)7-4-8(11)6-12-5-7/h4-6H,1-3H3,(H,13,14)
3.InChIKey: CRMXRQOKTUVZLZ-UHFFFAOYAJ
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