Benzaldehyde,5-nitro-2-(1-piperidinyl)- supplier

Name
5-NITRO-2-PIPERIDINOBENZALDEHYDE
EINECS
CAS No. 30742-60-0
Article Data3
CAS DataBase
Density 1.264 g/cm³
Solubility
Melting Point 122-123
Formula C₁₂H₁₄N₂O₃
Boiling Point 413.5 °C at 760 mmHg
Molecular Weight 234.255
Flash Point 203.9 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols Xi
Synonyms Benzaldehyde,5-nitro-2-piperidino- (8CI);5-nitro-2-piperidin-1-ylbenzaldehyde;3-nitro-6-(piperidin-1-yl)benzaldehyde;Benzaldehyde, 5-nitro-2-(1-piperidinyl)-;
PSA 66.13000
LogP 2.98580

Benzaldehyde,5-nitro-2-(1-piperidinyl)- Specification

The Benzaldehyde,5-nitro-2-(1-piperidinyl)-, with the CAS registry number 30742-60-0, has the systematic name of 5-nitro-2-piperidin-1-ylbenzaldehyde. It is a kind of irritant chemical, and the molecular formula of the chemical is C₁₂H₁₄N₂O₃.

The characteristics of Benzaldehyde,5-nitro-2-(1-piperidinyl)- are as followings: (1)ACD/LogP: 3.23; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.23; (4)ACD/LogD (pH 7.4): 3.23; (5)ACD/BCF (pH 5.5): 168.3; (6)ACD/BCF (pH 7.4): 168.31; (7)ACD/KOC (pH 5.5): 1364.73; (8)ACD/KOC (pH 7.4): 1364.74; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 66.13 Å²; (13)Index of Refraction: 1.611; (14)Molar Refractivity: 64.36 cm³; (15)Molar Volume: 185.2 cm³; (16)Polarizability: 25.51×10^-24cm³; (17)Surface Tension: 55.2 dyne/cm; (18)Density: 1.264 g/cm³; (19)Flash Point: 203.9 °C; (20)Enthalpy of Vaporization: 66.63 kJ/mol; (21)Boiling Point: 413.5 °C at 760 mmHg; (22)Vapour Pressure: 4.78E-07 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [O-][N+](=O)c1cc(c(cc1)N2CCCCC2)C=O
(2)InChI: InChI=1/C12H14N2O3/c15-9-10-8-11(14(16)17)4-5-12(10)13-6-2-1-3-7-13/h4-5,8-9H,1-3,6-7H2
(3)InChIKey: WPONLEWKUHGAEI-UHFFFAOYAT

Product Name

5-NITRO-2-PIPERIDINOBENZALDEHYDE

Benzaldehyde,5-nitro-2-(1-piperidinyl)- Specification

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