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5-Nitroindazole

5-Nitroindazole structure

CAS No:
5401-94-5
Formula:
C7H5N3O2
Chemical Name:
5-Nitroindazole
Synonyms:
1H-Indazole,5-nitro-;Indazole,5-nitro-;5-Nitro-1H-indazole;5-Nitroindazole;NSC 5032;5-Nitro-1H-benzopyrazole
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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Description

light yellow crystal

5-Nitroindazole Basic Attributes

Molecular Weight：

163.13

Exact Mass：

163.13

BRN：

7936

EC Number：

226-451-5

UNII：

235Y7P37ZD

NSC Number：

5032

DSSTox ID：

DTXSID5049316

HScode：

29339990

Characteristics

PSA：

74.5

XLogP3：

Appearance：

yellow to green crystals

Density：

1.5±0.1 g/cm3

Melting Point：

208 °C

Boiling Point：

383.3°C at 760 mmHg

Flash Point：

185.6±20.4 °C

Refractive Index：

1.741

Water Solubility：

14.2 [ug/mL]

Storage Conditions：

Store below +30°C.

Safety Information

wgk germany：

hazard class code：

22-36/37/38-68-36-20/21/22

safety instructions：

26-36/37/39

RTECS Number：

NK7962000

Marks：

Xn,Xi

Hazard note：

Irritant

Stability/Shelf Life：

Stable under normal temperatures and pressures.

Precautionary statement(s)：

P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, P501

Hazard Statements：

H302

GHS Classification：

|Warning|H302 (89.58%): Harmful if swallowed [Warning Acute toxicity, oral]|P201, P202, P261, P264, P270, P271, P280, P281, P301+P312, P302+P352, P304+P340, P305+P351+P338, P308+P313, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 49 companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

5-nitro-1H-indazole

5-Nitroindazole Use and Manufacturing

Methods of Manufacturing

Dissolve 55 g of 2-amino-5-nitrotoluene in 2.5 L of glacial acetic acid, cool, and add a solution of 25 g of sodium nitrite and 60 ml of water. The reaction temperature does not exceed 25°C. The resulting yellow precipitate was filtered off, the reaction solution was left for 3 days and then concentrated under reduced pressure. The residue was stirred with 200ml of water, filtered, the filter cake was washed with cold water, dried, and recrystallized with methanol to obtain 42-47g of 5-nitroindole Azole, the yield is 72%-80%.

Uses

Organic synthesis intermediate.

Manufacturing Info：

1H-Indazole, 5-nitro-: ACTIVE

Computed Properties

Molecular Weight:163.13
XLogP3:2
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Exact Mass:163.038176411
Monoisotopic Mass:163.038176411
Topological Polar Surface Area:74.5
Heavy Atom Count:12
Complexity:192
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Material

Nitric acid

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