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3-Nitrophthalonitrile

3-Nitrophthalonitrile structure

CAS No:
51762-67-5
Formula:
C8H3N3O2
Chemical Name:
3-Nitrophthalonitrile
Synonyms:
1,2-Benzenedicarbonitrile,3-nitro-;3-Nitro-1,2-benzenedicarbonitrile;2,3-Dicyanonitrobenzene;3-Nitrophthalonitrile;1,2-Dicyano-3-nitrobenzene;3-Nitrophthalodinitrile;3-Nitro-1,2-dicyanobenzene;3-Nitro-o-benzene dinitrile
Categories:
Organic Chemistry > Hydrocarbons and Derivatives

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Description

light yellow powder

3-Nitrophthalonitrile Basic Attributes

Molecular Weight：

173.13

Exact Mass：

173.13

BRN：

2263686

EC Number：

-0

DSSTox ID：

DTXSID5073531

HScode：

29269090

Characteristics

PSA：

93.4

XLogP3：

0.7

Appearance：

light yellow powder

Density：

1.4±0.1 g/cm3

Melting Point：

142-143 °C

Boiling Point：

386.1°C at 760 mmHg

Flash Point：

187.3±26.5 °C

Refractive Index：

1.602

Water Solubility：

soluble in methanol. Insoluble in water.

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

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

safety instructions：

26-36-45-37/39

RTECS Number：

CZ1953200

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]|P264, P270, P280, P301+P312, P302+P352, P305+P351+P338, P321, P330, P332+P313, P337+P313, P362, and P501|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.|H302 (97.83%): 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 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

3-Nitrophthalonitrile Use and Manufacturing

Used in pesticide and pharmaceutical intermediate

Computed Properties

Molecular Weight:173.13
XLogP3:0.7
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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