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(3,3,4,4,5,5,6,6,6-nonafluorohexyl)magnesium bromide, Fandachem structure
(3,3,4,4,5,5,6,6,6-nonafluorohexyl)magnesium bromide, Fandachem structure

(3,3,4,4,5,5,6,6,6-nonafluorohexyl)magnesium bromide, Fandachem

Iupac Name:1,3-dihydrobenzimidazole-2-thione
CAS No.:583-39-1
Molecular Weight:150.199
1. Names and Identifiers
1.1 Name
(3,3,4,4,5,5,6,6,6-nonafluorohexyl)magnesium bromide, Fandachem
1.2 Synonyms

(3,3,4,4,5,5,6,6,6-nonafluorohexyl)magnesium bromide (3,3,4,4,5,5,6,6,6-nonafluorohexyl)magnesium bromide, Fandachem CAS.No: 1095001-20-9 Fandachem

1.3 CAS No.
583-39-1
1.4 CID
707035
1.5 Molecular Formula
C9H8N2O (isomer)
1.6 Inchi
InChI=1S/C7H6N2S/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H2,8,9,10)
1.7 InChkey
YHMYGUUIMTVXNW-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC=C2C(=C1)NC(=S)N2
1.9 Isomers Smiles
C1=CC=C2C(=C1)NC(=S)N2
2. 3D Conformer
3. Properties
3.1 Melting Point
300-304?°C (lit.)
3.2 Vapour
0.00677mmHg at 25°C
3.3 Refractive Index
1.744
4. Safety and Handling
4.1 Risk Statements
R22
4.2 Safety Statements
S24/25
4.3 HazardClass
6.1
4.4 PackingGroup
III
4.5 Transport
UN 2811 6.1/PG 3
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin sensitization, Category 1

Specific target organ toxicity \u2013 repeated exposure, Category 2

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

H373 May cause damage to organs through prolonged or repeated exposure

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.

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

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.

P314 Get medical advice/attention if you feel unwell.

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:150.199g/mol
  • Molecular Formula:C9H8N2O
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.7
  • Exact Mass:150.025
  • Monoisotopic Mass:150.025
  • Complexity:142
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:56.2A^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
  • CACTVS Substructure Key Fingerprint: AAADcYBjAABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgBAAAAHAQQAAAACAiBEAAxwILAAACE ACRCQACCAAAhAgkIiAAAdIiIYCLAkZGUIAhokAJIyCcQAAAAAAAAAAAAACAAAAAAAAAAQAAAAAAA AA==
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