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4-Nitrophthalonitrile

4-Nitrophthalonitrile structure

CAS No:
31643-49-9
Formula:
C8H3N3O2
Chemical Name:
4-Nitrophthalonitrile
Synonyms:
1,2-Benzenedicarbonitrile,4-nitro-;Phthalonitrile,4-nitro-;4-Nitro-1,2-benzenedicarbonitrile;4-Nitrophthalonitrile;3,4-Dicyanonitrobenzene;1,2-Dicyano-4-nitrobenzene;4-Nitro-1,2-dicyanobenzene;4-Nitro-o-benzenedinitrile;NSC 123374;4-Nitro-1,2-phthalonitrile;3,4-Dicyano-1-nitrobenzene
Categories:
Organic Chemistry > Hydrocarbons and Derivatives

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Description

light yellow, light greenish or light grey to

4-Nitrophthalonitrile Basic Attributes

Molecular Weight：

173.13

Exact Mass：

173.13

EC Number：

250-748-9

NSC Number：

123374

DSSTox ID：

DTXSID4067642

HScode：

2926909090

Characteristics

PSA：

93.4

XLogP3：

1.2

Appearance：

Light yellow, light greenish or light gray to beige Crystalline Powder, Crystals and/or Chunks

Density：

1.4±0.1 g/cm3

Melting Point：

142 °C

Boiling Point：

389.9°C at 760 mmHg

Flash Point：

189.6±26.5 °C

Refractive Index：

1.602

Water Solubility：

Sparingly soluble in water.(0.26 g/L) (25°C),

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

22-36/37/38-20/21/22

safety instructions：

26-36

RTECS Number：

TI8576000

Marks：

Precautionary statement(s)：

P261-P305 + P351 + P338

Hazard Statements：

H302-H315-H319-H335

GHS Classification：

|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 46 companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

4-Nitrophthalonitrile Use and Manufacturing

Methods of Manufacturing

The thionyl chloride (286mol) was slowly added to 50mL of N, N-dimethylformamide at a temperature lower than 5°C, was stirred in an argon atmosphere. 15g of 4-nitrophthalamide was added and the reaction was maintained for 18h. The crude product was precipitated from a mixture of water–ice [1]. Yield 89percent; Example 3 4-nitrophthalonitrile (II)

Uses

Used as pigment, pharmaceutical intermediate

Manufacturing Info：

1,2-Benzenedicarbonitrile, 4-nitro-: ACTIVE

Computed Properties

Molecular Weight:173.13
XLogP3:1.2
Hydrogen Bond Acceptor Count:4
Exact Mass:173.022526347
Monoisotopic Mass:173.022526347
Topological Polar Surface Area:93.4
Heavy Atom Count:13
Complexity:302
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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4-Nitrophthalonitrile 99.00% Off-white powder

CAS No.: 31643-49-9

Grade: Pharmaceutical Grade

Content: 99.00%

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