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9,10-Didehydro-8-hydroxy-6-methylergoline-8-methanol (8beta)- structure
9,10-Didehydro-8-hydroxy-6-methylergoline-8-methanol (8beta)- structure

9,10-Didehydro-8-hydroxy-6-methylergoline-8-methanol (8beta)-

Iupac Name:4-amino-2-(trifluoromethyl)benzonitrile
CAS No.:654-70-6
Molecular Weight:186.137
1. Names and Identifiers
1.1 Name
9,10-Didehydro-8-hydroxy-6-methylergoline-8-methanol (8beta)-
1.2 Synonyms

(6aR,9R)-9-(hydroxymethyl)-7-methyl-4,6,6a,8-tetrahydroindolo[4,3-fg]quinoline-9-ol 8-(Hydroxymethyl)-6-methyl-9,10-didehydroergolin-8-ol 957F5HGG0I DTXSID60963945 Ergoline-8alpha-methanol, 9,10-dihydro-8-hydroxy-6-methyl- Ergoline-8-methanol, 9,10-didehydro-8-hydroxy-6-methyl-, (8beta)- Isopenniclavin Isopenniclavine Q27271756 UNII-957F5HGG0I

1.3 CAS No.
654-70-6
1.4 CID
522170
1.5 Inchi
InChI=1S/C8H5F3N2/c9-8(10,11)7-3-6(13)2-1-5(7)4-12/h1-3H,13H2
1.6 InChkey
PMDYLCUKSLBUHO-UHFFFAOYSA-N
1.7 Canonical Smiles
C1=CC(=C(C=C1N)C(F)(F)F)C#N
1.8 Isomers Smiles
C1=CC(=C(C=C1N)C(F)(F)F)C#N
2. Properties
3.1 Melting point
136-145℃
3.1 Refractive index
1.499
3.1 Flash Point
°C
3.1 Precise Quality
186.040482
3.1 PSA
49.81000
3.1 logP
2.74048
3. Safety and Handling
4.1 Symbol
GHS07
4.1 Signal Word
Warning
4.1 Risk Statements
R22;R36/37/38
4.1 Safety Statements
S26;S37/39;S45
4.1 Packing Group
III
4.1 Hazard Class
6.1
4.1 Hazard Declaration
H302-H317
4.1 RIDADR
3439
4.1 Caution Statement
P280
4.1 WGK Germany
3
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin sensitization, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H317 May cause an allergic skin reaction

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

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

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

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

5. Computational chemical data
  • Molecular Weight:186.137g/mol
  • Molecular Formula:
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.8
  • Exact Mass:186.04048265
  • Monoisotopic Mass:186.04048265
  • Complexity:227
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:49.8
  • Heavy Atom Count:13
  • 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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