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Home> Encyclopedia >   /  Organic Acid  /  Organic Intermediate  /  Pharmaceutical Intermediates  /  Organic Intermediates  /  Vitamins, Amino Acids and Coenzymes
2,3-Dihydro-2-(tetrahydro-2H-pyran-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-1-one structure
2,3-Dihydro-2-(tetrahydro-2H-pyran-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-1-one structure

2,3-Dihydro-2-(tetrahydro-2H-pyran-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-1-one

Iupac Name:benzene-1,3-dicarboxylic acid
CAS No.:121-91-5
Molecular Weight:166.132
1. Names and Identifiers
1.1 Name
2,3-Dihydro-2-(tetrahydro-2H-pyran-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-1-one
1.2 Synonyms

1H-Isoindol-1-one, 2,3-dihydro-2-(tetrahydro-2H-pyran-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)- 2-(Tetrahydro-2H-pyran-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoindolin-1-one

1.3 CAS No.
121-91-5
1.4 CID
8496
1.5 Molecular Formula
C17H19FN4O2 (isomer)
1.6 Inchi
InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
1.7 InChkey
QQVIHTHCMHWDBS-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC(=CC(=C1)C(=O)O)C(=O)O
1.9 Isomers Smiles
C1=CC(=CC(=C1)C(=O)O)C(=O)O
2. Properties
3.1 Melting point
341-343℃
3.1 Refractive index
1.5100 (estimate)
3.1 Vapour pressure
0mmHg at 25°C
3.1 Precise Quality
166.02700
3.1 PSA
74.60000
3.1 logP
1.08300
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S26;S36
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
2
4.1 RTECS
NT2007000
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:166.132g/mol
  • Molecular Formula:C17H19FN4O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:166.02660867
  • Monoisotopic Mass:166.02660867
  • Complexity:179
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:74.6
  • 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
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