CAS 873-73-4 Benzene, 1-chloro-4-ethynyl- (HCID 70118)

Names & identifiers

Preferred name: Benzene, 1-chloro-4-ethynyl-
IUPAC: 1-chloro-4-ethynylbenzene
English name: 4-Chlorophenylacetylene
Molecular formula: C8H5Cl
Molecular weight: 136.58

Names & synonyms

1-Chloro-4-ethynylbenzene873-73-4Benzene, 1-chloro-4-ethynyl-(4-Chlorophenyl)acetyleneDTXSID90236275RefChem:562454DTXCID90158766625-347-04-chlorophenylacetylene4'-Chlorophenyl acetylene1-chloro-4-ethynyl-benzeneMFCD00191917

Show more names

oro-4-ethynyL4-CHOROPHENYLACETYLENE4-Chlorophenylcaetylene1-(4-Chlorophenyl)ethyne4-Ethynyl-1-chlorobenzene

(p-Chlorophenyl)acetylenep-Ethynylchlorobenzenep-chlorophenylacetylene1-ethynyl-4-chlorobenzene4-chloro-1-ethynylbenzene(4-CHLOROPHENYL)ETHYNE4-chloro-ethynylbenzenechloro-4-ethynylbenzene

Database identifiers

CAS: 873-73-4
PubChem CID: 70118
DTXSID: DTXSID90236275
EC Number: 625-347-0
Nikkaji: J101.211H

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 123

Experimental & physicochemical properties

SpringerMaterials PropertiesDensity

Physicochemical properties

Melting point: 45 · 45-47 °C(lit.)
Boiling point: 79 · 79-82 °C (23 mmHg)
Density: 1.24 g/cm3 · 1.24 g/cm3(Temp: 50 °C)
Flash point: 10 °C · 10 °C
storage temp.: 2 · Sealed in dry,2-8°C
solubility: Acetone, Chloroform (Slightly), Dichloromethane, DMF, DMSO, Ethanol, Ethyl Acetate)
form: Crystalline Mass
color: Yellow to pale brown
Water Solubility: Insoluble in water. Soluble in acetone, chloroform, dichloromethane, DMF, DMSO, ethanol, ethyl acetate, hexane, methanol,THF and toluene.
Stability: Light Sensitive
InChI: InChI=1S/C8H5Cl/c1-2-7-3-5-8(9)6-4-7/h1,3-6H
InChIKey: LFZJRTMTKGYJRS-UHFFFAOYSA-N
SMILES: C1(Cl)=CC=C(C#C)C=C1
CAS DataBase Reference: 873 · 873-73-4(CAS DataBase Reference)
NIST Chemistry Reference: 1 · Benzene, 1-chloro-4-ethynyl-(873-73-4)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02,GHS07
Signal word: Danger
Hazard statements: 228 · H228-H315-H319-H335
Precautionary statements: 210 · P210-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: F,Xi
Risk Statements: 36 · 36/37/38-11
Safety Statements: 16 · 16-26-36-37/39
RIDADR: 1325 · UN 1325 4.1/PG 2
WGK Germany: 3 · 3
Hazard Note: Irritant/Keep Cold
HazardClass: FLAMMABLE
PackingGroup: Ⅱ
HS Code: 29039990 · 29039990
Storage Class: 4.1 B · 4.1B - Flammable solid hazardous materials
Hazard Classifications: 2 Flam · Eye Irrit. 2Flam. Sol. 1Skin Irrit. 2STOT SE 3
Limited Quantities: 1 Kg · 1.0 Kg (2.2 lbs)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H228 (100%): Flammable solid [Danger Flammable solids]

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

Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesFlam. Sol. 1 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
ridadr: UN 1325 4.1/PG 2
hs_code: 29039990
risk_code: 36/37/38-11
Signal word: Danger
Symbol(GHS): GHS02,GHS07
hazard_code: F,Xi
hazard_note: Irritant/Keep Cold
safety_code: 16-26-36-37/39
hazard_class: 4.1
Storage Class: 4.1B - Flammable solid hazardous materials
packing_group: Ⅱ
target organs: Respiratory system
Hazard statements: H228-H315-H319-H335
Limited Quantities: 1.0 Kg (2.2 lbs)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Hazard Classifications: Eye Irrit. 2Flam. Sol. 1Skin Irrit. 2STOT SE 3
Precautionary statements: P210-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses4-Chlorophenylacetylene is used as pharmaceutical intermediate.

General Description1-Chloro-4-ethynylbenzene undergoes standard Sonogashira reaction with iodophenyl groups on the film surfaces via the formation of CC bonds.

Upstream & downstream products

Upstream raw materials

Downstream products

4-Chloro-4'-hydroxybenzophenone 4'-Chloroacetophenone Propiolic acid, (p-chlorophenyl)- (8CI)2,7-Dimethyl-3,5-octadiyn-2,7-diol 9-(4-chlorophenyl)phenanthrene Isoquinoline, 1-[2-(4-chlorophenyl)ethyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-, (1R)-(2 - (4 - chlorobenzene) acetylene) benzaldehyde Butanedioic acid, (4-chlorophenyl)-, diMethyl ester 1-(2-((4-chlorophenyl)ethynyl)phenyl)ethanone

Suppliers100 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

BAYNOE CHEM CO.,LTD+86-21-34783353 +8615000719740 · [email protected]

苏州启航生物科技有限公司18151111370 · [email protected]

Related reactions

103 records

New reaction record

HRID 33334As reactantuspto-grants-2008_09

HRID 48949As reactantuspto-grants-2004_03

HRID 65225As productuspto-grants-1986_09

HRID 65226As reactantuspto-grants-1986_09

HRID 76183As reactantuspto-grants-2014_09

HRID 149214As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 158957As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 165136As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

Compound notes

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Basic information