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Home> Encyclopedia >   /  Organic Acid  /  Organic Intermediate  /  Pharmaceutical Intermediates  /  Others  /  Other Inorganic Chemicals
9H-Thioxanthen-9-one,3-[5-(heptafluoropropyl)- 1,3,4-oxadiazol-2-yl]-,10,10-dioxide structure
9H-Thioxanthen-9-one,3-[5-(heptafluoropropyl)- 1,3,4-oxadiazol-2-yl]-,10,10-dioxide structure

9H-Thioxanthen-9-one,3-[5-(heptafluoropropyl)- 1,3,4-oxadiazol-2-yl]-,10,10-dioxide

Iupac Name:decanedioic acid
CAS No.:111-20-6
Molecular Weight:202.24800
1. Names and Identifiers
1.1 Name
9H-Thioxanthen-9-one,3-[5-(heptafluoropropyl)- 1,3,4-oxadiazol-2-yl]-,10,10-dioxide
1.2 CAS No.
111-20-6
1.3 CID
5192
1.4 Molecular Formula
C9H9NO (isomer)
1.5 Inchi
InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)
1.6 InChkey
CXMXRPHRNRROMY-UHFFFAOYSA-N
1.7 Canonical Smiles
C(CCCCC(=O)O)CCCC(=O)O
1.8 Isomers Smiles
C(CCCCC(=O)O)CCCC(=O)O
2. Properties
3.1 Melting point
133-137°C(lit.)
3.1 Refractive index
1.422
3.1 Flash Point
°C
3.1 Vapour pressure
1.24E-06mmHg at 25°C
3.1 Precise Quality
202.12100
3.1 PSA
74.60000
3.1 logP
2.27640
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
1
4.1 RTECS
VS0875000
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:202.24800g/mol
  • Molecular Formula:C9H9NO
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:202.12050905
  • Monoisotopic Mass:202.12050905
  • Complexity:157
  • Rotatable Bond Count:9
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:74.6
  • 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:1
6. Question & Answer
  • Sebacic acid, also known as 1, 10-decanedioic acid, belongs to aliphatic dibasic acid. Sebacic acid was present in the leaves of flue-cured tobacco, burley tobacco and aromatic tobacco. Sebacic acid was white crystal in flake form at room temperature. Slightly soluble in water, sebacic acid was ins...
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