3D Mol Similar

6-Nitroindole

: Iupac Name：6-nitro-1H-indole; CAS No.: 4769-96-4; Molecular Weight：162.148; Modify Date.: 2022-11-06 03:21; Introduction: yellow to brown-yellow powder View more+

Request For Quotation

1. Names and Identifiers

: 1.1 Name; 6-Nitroindole; 1.2 Synonyms; 1H-Indole, 6-nitro- 6-NITRO-1H-INDOLE 6-NITROINDLE 6-Nitroindole in stock Factory Indole, 6-nitro- NSC 89285

1.3 CAS No.: 4769-96-4

1.4 CID: 78502

1.5 EINECS(EC#): 225-311-0

1.6 Molecular Formula: C8H6N2O2 (isomer)

1.7 Inchi: InChI=1S/C8H6N2O2/c11-10(12)7-2-1-6-3-4-9-8(6)5-7/h1-5,9H

1.8 InChIkey: PSWCIARYGITEOY-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=CC(=CC2=C1C=CN2)[N+](=O)[O-]

1.10 Isomers Smiles: C1=CC(=CC2=C1C=CN2)[N+](=O)[O-]

2. Properties

2.1 Density: 1.425

2.1 Melting point: 137-143℃

2.1 Boiling point: 362.6 oC at 760 mmHg

2.1 Refractive index: 1.723

2.1 Flash Point: 362.6 oC at 760 mmHg

2.1 Precise Quality: 162.04300

2.1 PSA: 61.61000

2.1 logP: 2.59930

2.1 Appearance: Yellow crystalline powder

2.2 Storage: Ambient temperatures.

2.3 Chemical Properties: yellow to brown-yellow powder 6-Nitroindole Preparation Products And Raw materials Raw materials

2.4 pKa: 14.76±0.30(Predicted)

3. Safety and Handling

3.1 Hazard Codes: Xn

3.1 Risk Statements: R68

3.1 Safety Statements: S36/37;S45

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
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.
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/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. 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. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
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

5. NMR Spectrum

Mass spectrum (electron ionization)

6. Synthesis Route

4769-96-4Total: 14 Synthesis Route

776-41-0 64 Suppliers

4769-96-4 130 Suppliers

Literatures:
Majima; Kotake Chemische Berichte, 1930 , vol. 63, p. 2237,2243
Yield: null

496-15-1 183 Suppliers

4769-96-4 130 Suppliers

Literatures:
Terent'ew et al. Zhurnal Obshchei Khimii, 1959 , vol. 29, p. 2541,2550; engl. Ausg. S. 2504, 2511
Yield: null

19727-83-4 81 Suppliers

4769-96-4 130 Suppliers

Literatures:
Inada, Akira; Nakamura, Yushin; Morita, Yutaka Chemistry Letters, 1980 , p. 1287 - 1290
Yield: ~93%

View all

7. Precursor and Product

precursor:

143032-50-2

10242-03-2

4637-24-5

91090-95-8

19727-83-4

23622-32-4

10242-00-9

1245255-75-7

354807-12-8

16792-45-3

134747-25-4

496-15-1

776-41-0

View all

product :

625115-91-5

4769-99-7

915037-28-4

629662-49-3

4993-92-4

3433-54-3

7255-88-1

99459-48-0

19727-83-4

135855-62-8

887615-80-7

5318-27-4

315203-37-3

315203-38-4

315203-39-5

61861-88-9

219552-64-4

6954-87-6

View all

8. Computational chemical data

Molecular Weight: 162.148g/mol
Molecular Formula: C₈H₆N₂O₂
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 162.042927438
Monoisotopic Mass: 162.042927438
Complexity: 190
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 61.6
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: AAADcYBzMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHAAUAAAADAjBHgQ8wPLZ0AChAzRnRwCCgCAxAiAo2aA4ZJoIIOLA0dGEJAhgkADIyAcQgIAOCAAAAAQCAAAQAAAACAQAAAAAAAAAAA==

9. Recommended Suppliers

Global129SuppliersView all >>

Dayang Chem (Hangzhou) Co., Ltd. Diamond member

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Products:Chemical products
Tel:86-571-88938639
Email:sales-gc@dycnchem.com

6-Nitroindole

Purity:99%Packing: 200kg/bag FOB
Price: 1 USD/kilogram
Time: 2023/09/25

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Nanjing Chemlin Chemical Co., Ltd. Diamond member

12YRS

Products:bulk commodities, lab agents, intermediates & fragments, special chemicals, agro-chemicals, APIs, natural ingredients
Tel:86-25-83697070
Email:sales@chemlin.com.cn

6-Nitroindole