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Home> Hot Product Listed 1   > 1H-Pyrrolo[2,3-b]pyridine,5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-
79-01-6 structure

1H-Pyrrolo[2,3-b]pyridine,5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-

Iupac Name:1,1,2-trichloroethene
CAS No.:79-01-6
Molecular Weight:131.38
Molecular Formula:C10H17BN2O2 (isomer)
Names and Identifiers
Synonyms

5-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine

Inchi
InChI=1S/C2HCl3/c3-1-2(4)5/h1H
InChkey
XSTXAVWGXDQKEL-UHFFFAOYSA-N
Canonical Smiles
C(=C(Cl)Cl)Cl
Properties
Density
2.421
Melting Point
-86℃
Boiling Point
376.7 °C at 760 mmHg
Vapour
61 mm Hg ( 20 °C)
Refractive Index
1.476-1.478
Flash Point
217.784 °C at 760 mmHg
HS Code
29032200
Safety and Handling
Risk Statements
R36/38;R45;R52/53;R67
Safety Statements
S45;S53;S61
HazardClass
6.1
Hazard Note
H315; H319; H336; H341; H350; H412
Safety
Hazard Codes:Xi
HazardClass:IRRITANT
HS Code:29339980
PackingGroup
III
Transport
UN 1710
Specification

The IUPAC name of 7-Azaindole-5-boronic acid pinacol ester is 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine. With the CAS registry number 754214-56-7, it is also named as 1H-pyrrolo[2,3-b]pyridine, 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-. And it is used as pharmaceutical intermediate. In addition, this chemical will not break down if used and stored according to regulations. It must be sealed in the container which placed in the cool and dry aera. Furthermore, 7-Azaindole-5-boronic acid pinacol ester has a liittle dangerous to the water, so people should not release the material to the environment if not permitted by the government.

The other characteristics of this product can be summarized as: (1)#H bond acceptors: 4; (2)#H bond donors: 1; (3)#Freely Rotating Bonds: 1; (4)Index of Refraction: 1.564; (5)Molar Refractivity: 68.738 cm3; (6)Molar Volume: 211.475 cm3; (7)Polarizability: 27.25×10-24 cm3; (8)Surface Tension: 43.683 dyne/cm; (9)Rotatable Bond Count: 1; (10)Tautomer Count: 2; (11)Exact Mass: 244.138308; (12)MonoIsotopic Mass: 244.138308; (13)Topological Polar Surface Area: 47.1; (14)Heavy Atom Count: 18; (15)Complexity: 319; (16)Covalently-Bonded Unit Count: 1.

People can use the following data to convert to the molecule structure.
1. SMILES: B1(OC(C(O1)(C)C)(C)C)c2cc3cc[nH]c3nc2;
2. InChI: InChI=1/C13H17BN2O2/c1-12(2)13(3,4)18-14(17-12)10-7-9-5-6-15-11(9)16-8-10/h5-8H,1-4H3,(H,15,16).

Reach Info
This substance has been officially registered by enterprises.
ECHA (EU chemicals Management Agency) published the completed registration file as follows:
Completed registration file:
Registered as ubmitted Total tonnage band  
FULL JOINT 10000_100000 view >
FULL INDIVIDUAL 0_10 view >
Registered companies:
Registrant / Supplier details Latest dossier received
Banner Chemicals Ltd 2012
Blue Cube Germany Assets GmbH & Co. KG 2013
Blue Cube Netherlands B.V. – OR1 2012
more >
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

Germ cell mutagenicity, Category 2

Carcinogenicity, Category 1B

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H336 May cause drowsiness or dizziness

H341 Suspected of causing genetic defects

H350 May cause cancer

H412 Harmful to aquatic life with long lasting effects

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.

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

P273 Avoid release to the environment.

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.

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

Computational chemical data
  • Molecular Weight:131.38g/mol
  • Molecular Formula:C10H17BN2O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.6
  • Exact Mass:129.914
  • Monoisotopic Mass:129.914
  • Complexity:42.9
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:0
  • Topological Polar Surface Area:0A^2
  • Heavy Atom Count:5
  • 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: AAADcQBAAAAGAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAIAAAAAAAOAAMAAAAAAAACA AAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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