3D Mol Similar

6-Nitroindazole

Iupac Name：6-nitro-1H-indazole

CAS No.: 7597-18-4

Molecular Weight：163.1335

Modify Date.: 2022-11-29 04:05

Introduction: Anticonvulsant 6-Nitroindazole Preparation Products And Raw materials Raw materials View more+

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1. Names and Identifiers

1.1 Name: 6-Nitroindazole
1.2 Synonyms: 1H-Indazole, 6-nitro- 2H-Indazole, 6-nitro- 6-Nitro-1(2)H-indazole 6-nitro-1h-indazol 6-NITRO-1H-INDAZOLE 6-Nitro-2H-indazole 6-Nitroisoindazole EINECS 231-500-9 MFCD00005695

1.3 CAS No.: 7597-18-4

1.4 CID: 24239

1.5 EINECS(EC#): 231-500-9

1.6 Molecular Formula: C7H5N3O2 (isomer)

1.7 Inchi: InChI=1S/C7H5N3O2/c11-10(12)6-2-1-5-4-8-9-7(5)3-6/h1-4H,(H,8,9)

1.8 InChkey: ORZRMRUXSPNQQL-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=CC2=C(C=C1[N+](=O)[O-])NN=C2

1.10 Isomers Smiles: C1=CC2=C(C=C1[N+](=O)[O-])NN=C2

2. Properties

2.1 Density: 1.525

2.1 Melting point: 179-183℃

2.1 Boiling point: 383.3 °C at 760 mmHg

2.1 Refractive index: 1.5500 (estimate)

2.1 Flash Point: 185.6 °C

2.1 Precise Quality: 163.03800

2.1 PSA: 74.50000

2.1 logP: 1.99430

2.1 Appearance: light brown powder

2.2 Storage: Ambient temperatures.

2.3 Chemical Properties: yellow powder

2.4 pKa: 11.08±0.40(Predicted)

2.5 Water Solubility: >24.5 [ug/mL]

2.6 StorageTemp: Sealed in dry,Room Temperature

3. Use and Manufacturing

3.1 Methods of Manufacturing: the photolysis of azide 2a (7.6 mg, 0.050 mmol) in oxygen-saturated acetonitrile (100 mL) was carried out using light of wavelength rage >350 nm in a manner similar to that of 1a. The nitroso 2d and nitro 2e compounds were identified by comparison with standard samples. 6-(Hydroxyimino)-6H-pyrrolo[1, 2-b]pyrazole-3-carbaldehyde (2c, 4.56 mg, 0.028 mmol) was isolated. cis-2c:

3.2 Usage: Anticonvulsant 6-Nitroindazole Preparation Products And Raw materials Raw materials

4. Safety and Handling

4.1 Hazard Codes: Xn

4.1 Risk Statements: R20/21/22;R36;R68

4.1 Safety Statements: S26;S36/37/39

4.1 Hazard Declaration: H302

4.1 RIDADR: 25kgs

4.1 Caution Statement: P201, P202, P261, P264, P270, P271, P280, P281, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P308+P313, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, P501

4.1 WGK Germany: 3

4.1 RTECS: NK7962100

4.1 Safety: Hazard Codes: Xn,Xi
Risk Statements: 20/21/22-36/37/38-40-68-36
R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.
R36/37/38: Irritating to eyes, respiratory system and skin.
R40: Limited evidence of a carcinogenic effect.
R68: Possible risk of irreversible effects.
R36: Irritating to eyes.
Safety Statements: 26-27-36/37/39
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S27: Take off immediately all contaminated clothing.
S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.
WGK Germany of 6-Nitroindazole (CAS NO.7597-18-4): 3

4.2 Specification: 6-Nitroindazole (CAS NO.7597-18-4), its Synonyms are 1H-Indazole, 6-nitro- ; 6-Nitro-1H-indazole ; 6-Nitroisoindazole ; 6-Nitro-1(2)H-indazole ; 6-Nitroindazole ,97% ; 6-Nitroindazole,98% . It is yellow powder. Its raw materials are Acetic acid glacial ; Sodium nitrite ; 2-Methyl-5-nitroaniline .

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

Skin irritation, Category 2

Eye irritation, Category 2

Acute toxicity - Inhalation, Category 4

Specific target organ toxicity \u2013 single exposure, Category 3

Carcinogenicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed H312 Harmful in contact with skin H315 Causes skin irritation H319 Causes serious eye irritation H332 Harmful if inhaled H335 May cause respiratory irritation H351 Suspected of causing cancer
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area. P201 Obtain special instructions before use. P202 Do not handle until all safety precautions have been read and understood.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... P312 Call a POISON CENTER/doctor/\u2026if you feel unwell. P321 Specific treatment (see ... on this label). P362+P364 Take off contaminated clothing and wash it before reuse. P332+P313 If skin irritation occurs: Get medical advice/attention. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P308+P313 IF exposed or concerned: Get medical advice/ attention.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

13C NMR : in DMSO-d6

1H NMR : 400 MHz in DMSO-d6

IR : KBr disc

IR : nujol mull

Mass

7. Synthesis Route

7597-18-4Total: 8 Synthesis Route

99-55-8 202 Suppliers

7597-18-4 106 Suppliers

Literatures:
Tenneco Chemicals, Inc. Patent: US3988347 A1, 1976 ;
Yield: ~96%

95-53-4 120 Suppliers

7597-18-4 106 Suppliers

Literatures:
Chemische Berichte, , vol. 17, p. 265
Yield: null

99-55-8 202 Suppliers

5428-54-6 134 Suppliers

7597-18-4 106 Suppliers

Literatures:
Chemische Berichte, , vol. 23, p. 3642 Chemische Berichte, , vol. 25, p. 3152 Chemische Berichte, , vol. 17, p. 265
Yield: null

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8. Precursor and Product

precursor:

95-53-4

219503-74-9

99-55-8

544-92-3

70315-70-7

120-66-1

product :

13744-68-8

50593-68-5

52470-67-4

874668-60-7

401510-60-9

848779-64-6

823191-61-3

50593-30-1

70315-70-7

886230-75-7

21413-23-0

886230-76-8

6967-12-0

886230-74-6

219503-81-8

23244-88-4

586330-18-9

315203-37-3

874668-59-4

31163-68-5

118933-92-9

70315-68-3

59601-91-1

7404-68-4

74728-65-7

View all

9. Other Information

9.0 BRN: 7812

9.1 Chemical Properties: yellow powder

9.2 Uses: Anticonvulsant.

9.3 Storage Conditions: the photolysis of azide 2a (7.6 mg, 0.050 mmol) in oxygen-saturated acetonitrile (100 mL) was carried out using light of wavelength rage >350 nm in a manner similar to that of 1a. The nitroso 2d and nitro 2e compounds were identified by comparison with standard samples. 6-(Hydroxyimino)-6H-pyrrolo[1, 2-b]pyrazole-3-carbaldehyde (2c, 4.56 mg, 0.028 mmol) was isolated. cis-2c:

9.4 Mesh Entry Terms: 6-nitro-indazole

9.5 Manufacturing Info: 1H-Indazole, 6-nitro-: INACTIVE

10. Computational chemical data

Molecular Weight: 163.1335g/mol
Molecular Formula: C₇H₅N₃O₂
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 163.038176411
Monoisotopic Mass: 163.038176411
Complexity: 192
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 3
Topological Polar Surface Area: 74.5
Heavy Atom Count: 12
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcYBjMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHAAcAAAADAjBHgQ8wPBzQACjAzRnQwCSBAAgggA4uSAwZJoIIKKA0dGApABgmAAIyAcQgAAOCAAAAAQCAAAQAAAACAQAAAAAAAAAAA==

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