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Home> Hot Product Listed B   > Benzonitrile, 2,3-diethynyl- (9CI)
50-91-9 structure

Benzonitrile, 2,3-diethynyl- (9CI)

Iupac Name:5-fluoro-1-[(2R,4S,
5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CAS No.:50-91-9
Molecular Weight:246.192443
Molecular Formula:C14H21NO (isomer)
Names and Identifiers
Synonyms

1,2-diethynyl-3-cyanobenzene 2,3-diethynylbenzonitrile benzonitrile,2,3-diethynyl- CTK8I6534 KB-281122 OR268613 ZINC39048762

Inchi
InChI=1/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
InChkey
ODKNJVUHOIMIIZ-UHFFFAOYSA-N
Canonical Smiles
C1C(C(OC1N2C=C(C(=O)NC2=O)F)CO)O
Isomers Smiles
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)F)CO)O
Properties
Melting Point
148-153℃
Boiling Point
°Cat760mmHg
Refractive Index
1.608
Alpha
35.9 o (C=1, WATER)
Safety and Handling
Risk Statements
R22;R36/37/38;R68
Safety Statements
S26;S36/37/39
HazardClass
6.1
Hazard Note
H301
PackingGroup
III
Transport
UN 2811
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 50-91-9 EC: Benzonitrile, 2,3-diethynyl- (9CI) ·ECHA C&L Inventory for CAS: CAS: 50-91-9 EC: Benzonitrile, 2,3-diethynyl- (9CI)
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

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

P330 Rinse mouth.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:246.192443g/mol
  • Molecular Formula:C14H21NO
  • XLogP3-AA:_1.2
  • Exact Mass:246.0652
  • Monoisotopic Mass:246.0652
  • Complexity:386
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:99.1
  • Heavy Atom Count:17
  • Defined Atom Stereocenter Count:3
  • 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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