CAS 766-97-2 p-Ethynyltoluene (HCID 13018)

Overview

4-Ethynyltoluene is a member of toluenes.

Names & identifiers

Preferred name: p-Ethynyltoluene
IUPAC: 1-ethynyl-4-methylbenzene
English name: 4-Ethynyltoluene
Molecular formula: C9H8
Molecular weight: 116.16

Names & synonyms

p-EthynyltoluenepENT cpdRefChem:5256764-Ethynyltoluene1-Ethynyl-4-methylbenzene766-97-2p-Tolylacetylene4-MethylphenylacetyleneBenzene, 1-ethynyl-4-methyl-p-MethylphenylacetyleneTOLUENE, p-ETHYNYL-1-ethynyl-4-methyl-benzene

Show more names

ethynyltoluenep-tolyacetylene5-ETHYNYLTOLUENEp-ethynyl-toluen

4'-METHYLPHENYL ACETYLENEMFCD000085714-methylphenylethyne4-Ethynyltoluene, 97%4-ethynyl-1-methylbenzeneBenzene, 1-ethynyl-4-methyl- (9CI)BRN 0969653p-toluylacetylene

Database identifiers

CAS: 766-97-2
PubChem CID: 13018
DTXSID: DTXSID30227420
ChEBI: CHEBI:177630
EC Number: 616-371-2
Nikkaji: J48.034G

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 118

Experimental & physicochemical properties

SpringerMaterials PropertiesDensity

Physicochemical properties

Melting point: 168 · 168-170
Boiling point: 168 · 168-170 °C(lit.)
Density: 0.916 g/mL · 0.916 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.547(lit.)
Flash point: 120 °F · 120 °F
storage temp.: 2 · Sealed in dry,2-8°C
form: Liquid
color: Clear pale yellow
Specific Gravity: 0.916 · 0.916
Water Solubility: Insoluble in water.
BRN: 969653 · 969653
InChI: InChI=1S/C9H8/c1-3-9-6-4-8(2)5-7-9/h1,4-7H,2H3
InChIKey: KSZVOXHGCKKOLL-UHFFFAOYSA-N
SMILES: C1(C#C)=CC=C(C)C=C1
CAS DataBase Reference: 766 · 766-97-2(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
NIST Chemistry Reference: 1 · Benzene, 1-ethynyl-4-methyl-(766-97-2)
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,Xn
Risk Statements: 10 · 10-36/37/38
Safety Statements: 16 · 16-26-27-36/37/39
RIDADR: 3295 · UN 3295 3/PG 3
WGK Germany: 3 · 3
RTECS: 2570000 · XT2570000
Hazard Note: Irritant/Keep Cold
HazardClass: 3 · 3
PackingGroup: III
HS Code: 29029090 · 29029090
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

Danger

H226 (98%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P331, 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 49 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 3 (98%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
rtecs: XT2570000
ridadr: UN 3295 3/PG 3
hs_code: 29029090
risk_code: 10-36/37/38
Signal word: Warning
Symbol(GHS): GHS02,GHS07
hazard_code: Xi,Xn
hazard_note: Irritant/Keep Cold
safety_code: 16-26-27-36/37/39
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

Uses4-Ethynyltoluene was used in the synthesis of bis(bicyclic) products by the cycloaddition of alkynes to the AlN2C2.

UsesIntermediates of Liquid Crystals

Upstream & downstream products

Upstream raw materials

3-Butyn-2-ol, 2-methyl-4-(4-methylphenyl)-Benzene, 1-(1,2-dibromoethyl)-4-methyl-Benzene, 1-[(1Z)-2-bromoethenyl]-4-methyl-Benzene, 1-(2,2-dibroMoethenyl)-4-Methyl-(4-Methylphenylethynyl)triMethylsilane 4'-Methylacetophenone Dimethyl (1-Diazo-2-oxopropyl)phosphonate

Downstream products

1-PHENYL-1-PROPYNE 2-Bromo-4'-methylacetophenone DI-P-TOLYLACETYLENE 2-AMINO-4-(P-TOLYL)THIAZOLE 4,6-dimethoxy-1H-1,3,5-triazin-2-one METHYL 4-METHYLCINNAMATE 10-METHYLPHENOTHIAZINE N-De(4-sulfonaMidophenyl)-N'-(4-sulfonaMidophenyl) Celecoxib

Suppliers100 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]

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

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

Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]

Additional notes

DefinitionChEBI: 4-Ethynyltoluene is a member of toluenes.

Related reactions

95 records

New reaction record

HRID 37024As reactantuspto-grants-1995_05

HRID 40493As reactantuspto-grants-2013_09

HRID 95582As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 97905As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 114009As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 114616As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 115179As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 154495As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

Compound notes

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Basic information