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Home> Encyclopedia >   /  Agrochemical Intermediates  /  Pharmaceutical Intermediates  /  Pharmaceutical  /  Dyestuff Intermediates  /  Organic Intermediate
2,4,5,6,7,7a-hexahydro-6-hydroxy-7-methyl-2-oxo-3-indeneheptanoic acid structure
2,4,5,6,7,7a-hexahydro-6-hydroxy-7-methyl-2-oxo-3-indeneheptanoic acid structure

2,4,5,6,7,7a-hexahydro-6-hydroxy-7-methyl-2-oxo-3-indeneheptanoic acid

Iupac Name:2-chloropyridine-3-carboxylic acid
CAS No.:2942-59-8
Molecular Weight:157.553
1. Names and Identifiers
1.1 Name
2,4,5,6,7,7a-hexahydro-6-hydroxy-7-methyl-2-oxo-3-indeneheptanoic acid
1.2 Synonyms

7-(5-Hydroxy-4-methyl-2-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-1-yl)-heptanoic acid Δ-1(7a)-4-Methyl-2-oxo-5-hydroxy-1-hydrindanheptansaeure

1.3 CAS No.
2942-59-8
1.4 CID
76258
1.5 Molecular Formula
C14H11N3 (isomer)
1.6 Inchi
InChI=1S/C6H4ClNO2/c7-5-4(6(9)10)2-1-3-8-5/h1-3H,(H,9,10)
1.7 InChkey
IBRSSZOHCGUTHI-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC(=C(N=C1)Cl)C(=O)O
1.9 Isomers Smiles
C1=CC(=C(N=C1)Cl)C(=O)O
2. Properties
3.1 Melting point
176-178℃
3.1 Refractive index
1.590
3.1 Vapour pressure
0.000168mmHg at 25°C
3.1 Precise Quality
156.99300
3.1 PSA
50.19000
3.1 logP
1.43320
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S24/25;S26;S37/39
4.1 Hazard Class
IRRITANT
4.1 RIDADR
25kgs
4.1 WGK Germany
3
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:157.553g/mol
  • Molecular Formula:C14H11N3
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.3
  • Exact Mass:156.9930561
  • Monoisotopic Mass:156.9930561
  • Complexity:140
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:50.2
  • 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
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