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4,4'-Dinitrodiphenicacid

4,4'-Dinitrodiphenicacid structure

CAS No:
20246-81-5
Formula:
C14H8N2O8
Chemical Name:
4,4'-Dinitrodiphenicacid
Synonyms:
4,4'-Dinitrodiphenicacid;4,4'-Dinitro-2,2'-diphenicacid;4,4'-Dinitro-2,2'-biphenyldicarboxylicacid;4,4'-Dinitro-1,1'-biphenyl-2,2'-dicarboxylicacid
Categories:
Specialty Chemicals

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4,4'-Dinitrodiphenicacid Basic Attributes

Molecular Weight：

332.22

Exact Mass：

332.02800

NSC Number：

128627

DSSTox ID：

DTXSID80174091

HScode：

2917399090

Characteristics

PSA：

166

XLogP3：

2.3

Density：

1.632g/cm3

Melting Point：

258-259℃

Boiling Point：

539.5°C at 760 mmHg

Flash Point：

225.2ºC

Refractive Index：

1.69

Vapor Pressure：

1.81E-12mmHg at 25°C

4,4'-Dinitrodiphenicacid Use and Manufacturing

An amount of 12.1 g of DPA was dissolved in 75 mL of concentrated sulfuric acid and25 mL fuming nitric acid was added into the solution keeping the temperature below 50C.After addition, the solution was stirred continuously for 10 min, quickly heated to 60C andthen kept at this temperature for 2 hr. Consequently, the reaction mixture was poured intoa little crushed ice. After several hours, the slightly yellow solid was collected on a filter, washed and dried at 60C and 14.2 g of DNBPDC was obtained. mp: 236C (decomposed).The product is insoluble in ether, chloroform, and cold water, but soluble in alcohol andDMF. When the material was recrystallized from DMF at high temperature, very fineneedles were obtained. Anal. Calcd. (percent) for C16H15N3O8: C, 50.93; H, 4.01; N, 11.14.Found (percent): C, 50.90; H, 3.99 N, 11.05. IR: νas (CO2–) 1709(s) cm−1, νs (NO2)1344 (s)cm−1, and νas (NO2) 1533(m) cm−1.

Computed Properties

Molecular Weight:332.22
XLogP3:2.3
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:8
Rotatable Bond Count:3
Exact Mass:332.02806522
Monoisotopic Mass:332.02806522
Topological Polar Surface Area:166
Heavy Atom Count:24
Complexity:492
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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