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Cycloheptapyrazole(8CI,9CI) structure
Cycloheptapyrazole(8CI,9CI) structure

Cycloheptapyrazole(8CI,9CI)

Iupac Name:(2-hydroxy-4-octoxyphenyl)-phenylmethanone
CAS No.:1843-05-6
Molecular Weight:326.43
1. Names and Identifiers
1.1 Name
Cycloheptapyrazole(8CI,9CI)
1.2 Synonyms

1,2-Diazaazulene

1.3 CAS No.
1843-05-6
1.4 CID
15797
1.5 Molecular Formula
C49H73N7O12 (isomer)
1.6 Inchi
InChI=1S/C21H26O3/c1-2-3-4-5-6-10-15-24-18-13-14-19(20(22)16-18)21(23)17-11-8-7-9-12-17/h7-9,11-14,16,22H,2-6,10,15H2,1H3
1.7 InChkey
QUAMTGJKVDWJEQ-UHFFFAOYSA-N
1.8 Canonical Smiles
CCCCCCCCOC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O
2. 3D Conformer
3. Properties
3.1 Melting Point
47-49 °C(lit.)
3.2 Boiling Point
°Cat760mmHg
3.3 Vapour
5.25E-09mmHg at 25°C
3.4 Refractive Index
1.6000 (estimate)
3.5 Flash Point
108.4°C
4. Safety and Handling
4.1 Risk Statements
36/37/38-50/53-43
4.2 Safety Statements
26-36-61-60-36/37
4.3 PackingGroup
Z01
4.4 Transport
UN 3077 9/PG 3
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin sensitization, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H317 May cause an allergic skin reaction

Precautionary statement(s)
Prevention

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P272 Contaminated work clothing should not be allowed out of the workplace.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

P321 Specific treatment (see ... on this label).

P362+P364 Take off contaminated clothing and wash it before reuse.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:326.43g/mol
  • Molecular Formula:C49H73N7O12
  • Compound Is Canonicalized:True
  • Exact Mass:326.188
  • Monoisotopic Mass:326.188
  • Complexity:349
  • Rotatable Bond Count:10
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:46.5A^2
  • Heavy Atom Count:24
  • 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: AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASgmAIyBoAABgCI AqBSAAACCAAkIAAIiAEGCMgMJzaGNRqCeWCl4BUIuYeI7OzOIAAACAAIAABAAAAQABAAAAAAAAAA AA==
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