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71501-43-4

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Basic Information
CAS No.: 71501-43-4
Name: 1,4-dibutoxy-2-chloronitrobenzene
Molecular Structure:
Molecular Structure of 71501-43-4 (1,4-dibutoxy-2-chloronitrobenzene)
Formula: C14H20ClNO4
Molecular Weight: 301.7659
Synonyms: 1,4-dibutoxy-2-chloro-3-nitrobenzene;benzene, 1,4-dibutoxy-2-chloro-3-nitro-;
EINECS: 275-571-4
Density: 1.159 g/cm3
Boiling Point: 420 °C at 760 mmHg
Flash Point: 207.8 °C
PSA: 64.28000
LogP: 5.12920
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Specification

The Benzene,1,4-dibutoxy-2-chloronitro- (9CI), with the CAS registry number 71501-43-4 and EINECS registry number 275-571-4, has the systematic name of 1,4-dibutoxy-2-chloro-3-nitrobenzene. And the molecular formula of the chemical is C14H20ClNO4.

The characteristics of Benzene,1,4-dibutoxy-2-chloronitro- (9CI) are as followings: (1)ACD/LogP: 5.76; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.76; (4)ACD/LogD (pH 7.4): 5.76; (5)ACD/BCF (pH 5.5): 13960.1; (6)ACD/BCF (pH 7.4): 13960.1; (7)ACD/KOC (pH 5.5): 32247.73; (8)ACD/KOC (pH 7.4): 32247.73; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 64.28 Å2; (13)Index of Refraction: 1.517; (14)Molar Refractivity: 78.84 cm3; (15)Molar Volume: 260.2 cm3; (16)Polarizability: 31.25×10-24cm3; (17)Surface Tension: 39 dyne/cm; (18)Density: 1.159 g/cm3; (19)Flash Point: 207.8 °C; (20)Enthalpy of Vaporization: 64.77 kJ/mol; (21)Boiling Point: 420 °C at 760 mmHg; (22)Vapour Pressure: 7.1E-07 mmHg at 25°C.  

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc1c(c(OCCCC)ccc1OCCCC)[N+]([O-])=O
(2)InChI: InChI=1/C14H20ClNO4/c1-3-5-9-19-11-7-8-12(20-10-6-4-2)14(13(11)15)16(17)18/h7-8H,3-6,9-10H2,1-2H3
(3)InChIKey: MJXACADUQMBDHU-UHFFFAOYAT