CAS 766-49-4 1-Ethynyl-2-fluorobenzene (HCID 643358)

Names & identifiers

Preferred name: 1-Ethynyl-2-fluorobenzene
IUPAC: 1-ethynyl-2-fluorobenzene
English name: 1-ETHYNYL-2-FLUOROBENZENE
Molecular formula: C8H5F
Molecular weight: 120.12

Names & synonyms

1-ethynyl-2-fluorobenzene766-49-4benzene, 1-ethynyl-2-fluoro-DTXSID20997928RefChem:432687DTXCID301424925626-528-7InChI=1/C8H5F/c1-2-7-5-3-4-6-8(7)9/h1,3-62-Fluorophenylacetylene1-ethynyl-2-fluoro-benzene2'-fluorophenyl acetylene2-fluorophenylethyne

Show more names

1-ETHYNYL-2-FL2-Fluorophenylacetylene 97%1-Ethynyl-2-fluorobenzene>Benzene, 1-ethynyl-2-fluoro-1-Ethynyl-2-fluorobenzene,97%1-Ethynyl-2-fluorobenzene, 97% 1GR1-Ethynyl-2-fluorobenzene, 97% 250MG

2'-fluorophenylacetyleneMFCD007995402-fluoro-phenylacetyleneSCHEMBL114436PS-9228EN300-96280Z1080385538(2-fluorophenyl)acetylene

Database identifiers

CAS: 766-49-4
PubChem CID: 643358
DTXSID: DTXSID20997928
EC Number: 626-528-7
Nikkaji: J733.114B

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 131

Physicochemical properties

Boiling point: 150 °C · 150 °C (lit.)
Density: 1.06 g/mL · 1.06 g/mL at 25 °C (lit.)
refractive index: 1.524 · 1.524-1.527
Flash point: 37 °C · 37 °C
storage temp.: 2 · 2-8°C
form: Liquid
color: Clear yellow to brownish
InChI: 1S/C8H5F/c1-2-7-5-3-4-6-8(7)9/h1,3-6H
InChIKey: YFPQIXUNBPQKQR-UHFFFAOYSA-N
SMILES: Fc1ccccc1C#C
CAS DataBase Reference: 766 · 766-49-4(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02,GHS07
Signal word: Warning
Hazard statements: 226 · H226-H315-H319-H335
Precautionary statements: 210 · P210-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38-10
Safety Statements: 37 · 37/39-26-16-36
RIDADR: 1993 · UN 1993 3/PG 3
WGK Germany: 3 · 3
Hazard Note: Irritant
HazardClass: 3 · 3
PackingGroup: III
HS Code: 29039990 · 29039990
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 2 Flam · Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 1993 3/PG 3
hs_code: 29039990
risk_code: 36/37/38-10
Signal word: Warning
Symbol(GHS): GHS02,GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 37/39-26-16-36
hazard_class: 3
Storage Class: 3 - Flammable liquids
packing_group: III
target organs: Respiratory system
Hazard statements: H226-H315-H319-H335
Limited Quantities: 5.0 L (1.3 gallons) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications: Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
Precautionary statements: P210-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 3 items

UsesEmployed in studies on the polymerization1 and cross-coupling2 of phenylacetylenes.

Uses1-Ethynyl-2-fluorobenzene has been employed in the cross-coupling of phenylacetylenes. It may be used in the preparation of 3-(2-deoxy-β-D-ribofuranosyl)-6-(2-fluorophenyl)-2,3-dihydrofuro-[2,3-d]pyrimidin-2-one and 4-(2-fluorophenylethynyl)-3-methyl-5-phenylisoxazole.

General Description1-Ethynyl-2-fluorobenzene, a fluorinated benzene derivative, is a terminal alkyne.