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3-(2-N,N-Diethylaminoethylaminocarbonyl)phenylboronic acid, HCl structure
3-(2-N,N-Diethylaminoethylaminocarbonyl)phenylboronic acid, HCl structure

3-(2-N,N-Diethylaminoethylaminocarbonyl)phenylboronic acid, HCl

Iupac Name:2-(2,4-diaminophenoxy)ethanol;dihydrochloride
CAS No.: 11138-66-2
Molecular Weight:182.2179
Modify Date.: 2022-03-11 02:58
1. Names and Identifiers
1.1 Name
3-(2-N,N-Diethylaminoethylaminocarbonyl)phenylboronic acid, HCl
1.2 Synonyms

(3-((2-(DiethylaMino)ethyl)carbaMoyl)phenyl)boronic acid hydrochloride [3-[2-(diethylamino)ethylcarbamoyl]phenyl]boronic acid 3-[2-(Diethylamino)ethylaminocarbonyl]phenylboronic acid hydrochloride

1.3 CAS No.
11138-66-2
1.4 CID
47932
1.5 Molecular Formula
C8H9BClNO3 (isomer)
1.6 Inchi
InChI=1S/C8H12N2O2.2ClH/c9-6-1-2-8(7(10)5-6)12-4-3-11;;/h1-2,5,11H,3-4,9-10H2;2*1H
1.7 InChkey
VXYWXJXCQSDNHX-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC(=C(C=C1N)N)OCCO.Cl.Cl
1.9 Isomers Smiles
C1=CC(=C(C=C1N)N)OCCO.Cl.Cl
2. Properties
3.1 Density
1.42
3.1 Melting point
64.43 °C
3.1 Boiling point
205.9±40.0 °C(Predicted)
3.1 Precise Quality
240.043228
3.1 Storage
Ambient temperatures.
3. Safety and Handling
4.1 Safety Statements
24/25
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
1
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 182.2179g/mol
  • Molecular Formula: C8H9BClNO3
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 240.0432331
  • Monoisotopic Mass: 240.0432331
  • Complexity: 132
  • Rotatable Bond Count: 3
  • Hydrogen Bond Donor Count: 5
  • Hydrogen Bond Acceptor Count: 4
  • Topological Polar Surface Area: 81.5
  • Heavy Atom Count: 14
  • 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: 3
  • CACTVS Substructure Key Fingerprint: AAADccBzMAAGAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAACAyhkAIwxoBABgCAACRCQACCCAAgIgAIiAAHbIgPNiKE8duDOCDk0BEL6AewQAAAAEAAAAQAEAAAgAAACAAgAAAAAAAAAA==
6. Question & Answer
8. Realated Product Infomation