3D Mol Similar

7-Bromoindole

: Iupac Name：7-bromo-1H-indole; CAS No.: 51417-51-7; Molecular Weight：196.047; Modify Date.: 2022-11-23 20:47; Introduction:
Beige-yellowish or brownish crystalline powder
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1. Names and Identifiers

: 1.1 Name; 7-Bromoindole; 1.2 Synonyms; 1H-Indole, 7-bromo- 1H-Indole,7-broMo 3-CYANO-7-CHLORO INDOLE 7-Brom-indol 7-bromo indole 7-BROMO-1H-INDOLE 7-broMo-4H-indole 7-BROMOCHROMANONE 7-bromoidnole 7-BroMoindole 250MG MFCD00799492 RARECHEM AH BS 0083; View all

1.3 CAS No.: 51417-51-7

1.4 CID: 2757020

1.5 EINECS(EC#): 625-873-0

1.6 Molecular Formula: C8H6BrN (isomer)

1.7 Inchi: InChI=1S/C8H6BrN/c9-7-3-1-2-6-4-5-10-8(6)7/h1-5,10H

1.8 InChIkey: RDSVSEFWZUWZHW-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=CC2=C(C(=C1)Br)NC=C2

1.10 Isomers Smiles: C1=CC2=C(C(=C1)Br)NC=C2

2. Properties

2.1 Density: 1.66

2.1 Melting point: 46-47℃

2.1 Boiling point: 85-86°C 0,2mm

2.1 Refractive index: 1.711

2.1 Flash Point: 145.5°C

2.1 Precise Quality: 194.96800

2.1 PSA: 15.79000

2.1 logP: 2.93040

2.1 Appearance: Beige-yellow or brownish Crystalline Powder

2.2 Storage: Light Sensitive. Ambient temperatures.

2.3 Chemical Properties: Beige-yellowish or brownish crystalline powder 7-BromoindoleSupplier

2.4 Color/Form: Beige-yellow or brownish

2.5 pKa: 15.33±0.30(Predicted)

2.6 StorageTemp: Keep in dark place,Inert atmosphere,Room temperature

3. Safety and Handling

3.1 Symbol: GHS07

3.1 Hazard Codes: Xn

3.1 Signal Word: Warning

3.1 Risk Statements: R20/21/22;R36/37/38

3.1 Safety Statements: S22;S26;S36/37/39

3.1 Hazard Class: IRRITANT

3.1 Hazard Declaration: H315-H319-H335

3.1 RIDADR: 2811

3.1 Caution Statement: P261-P305 + P351 + P338

3.1 WGK Germany: 3

3.1 Safety: Hazard Codes:?Xi,Xn
Risk Statements: 36/37/38-20/21/22?
R36/37/38: Irritating to eyes, respiratory system and skin.?
R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.
Safety Statements: 26-36/37/39-22?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.?
S22: Do not breathe dust.
WGK Germany: 3
HazardClass: IRRITANT

3.2 Sensitive: Light Sensitive

3.3 Specification: Beige-yellowish or brownish crystalline powder
Safety Statements:26-36-36/37/39-22-37/39
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36:Wear suitable protective clothing
36/37/39:Wear suitable protective clothing, gloves and eye/face protection
22:Do not breathe dust
37/39:Wear suitable protective clothing, gloves and eye/face protection

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

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)	H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. 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	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

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5. Synthesis Route

51417-51-7Total: 24 Synthesis Route

496-15-1 183 Suppliers

51417-51-7 222 Suppliers

Literatures:
Yamada, Yaeko; Arima, Shiho; Okada, Chiharu; Akiba, Ai; Kai, Toshitsugu; Harigaya, Yoshihiro Chemical and Pharmaceutical Bulletin, 2006 , vol. 54, # 6 p. 788 - 794
Yield: null

615-43-0 161 Suppliers

51417-51-7 222 Suppliers

Literatures:
Kondo, Yoshinori; Kojima, Satoshi; Sakamoto, Takao Heterocycles, 1996 , vol. 43, # 12 p. 2741 - 2746
Yield: null

615-36-1 123 Suppliers

51417-51-7 222 Suppliers

Literatures:
Glennon, R. A.; Schubert, E.; Jacyno, J. M.; Rosecrans, J. A. Journal of Medicinal Chemistry, 1980 , vol. 23, # 11 p. 1222 - 1226
Yield: null

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6. Precursor and Product

precursor:

104682-95-3

78839-75-5

577-19-5

187099-50-9

615-36-1

64724-29-4

16732-69-7

1826-67-1

642494-37-9

3536-96-7

16732-71-1

615-43-0

608-30-0

187099-49-6

105205-49-0

16078-30-1

52414-97-8

74798-64-4

18474-55-0

161117-84-6

114144-24-0

496-15-1

910808-42-3

2861-59-8

62813-85-8

View all

product :

194231-75-9

189266-03-3

75816-19-2

96631-87-7

280752-68-3

69047-36-5

852391-45-8

210889-31-9

1074-88-0

165668-32-6

944086-09-3

52498-87-0

88150-26-9

642494-37-9

115666-21-2

496929-99-8

86153-25-5

62813-85-8

111048-64-7

93247-78-0

617711-24-7

View all

7. Other Information

7.0 Uses

7-Bromoindole may be used in the synthesis of the following:

indole
dyestuffs
8-bromocarboline

7.1 Chemical Properties: Beige-yellowish or brownish crystalline powder

8. Computational chemical data

Molecular Weight: 196.047g/mol
Molecular Formula: C₈H₆BrN
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 194.96836
Monoisotopic Mass: 194.96836
Complexity: 126
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 0
Topological Polar Surface Area: 15.8
Heavy Atom Count: 10
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: AAADcYByAAAAEAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHABQAAABrAjBHgQ8wPLJkACgAzRnRACCgCAxAiQI2aA4ZLgIIOLAkZGEIAhgkADIyhcQgIAOAAAAEAACAAgAAAAgAAQAEAAAAAAAAA==

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7-Bromoindole