3-Methylphenylacetylene

HCID 136600

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 766-82-5
Standard SMILES: C#Cc1cccc(C)c1
InChIKey: RENYIDZOAFFNHC-UHFFFAOYSA-N
Molecular formula: C9H8
Average molar mass: 116.16 g/mol
Monoisotopic mass: 116.06260026

Names & identifiers

Preferred name: 3-Methylphenylacetylene
IUPAC: 1-ethynyl-3-methylbenzene
English name: 3-Ethynyltoluene
Molecular formula: C9H8
Molecular weight: 116.16

Names & synonyms

3-Ethynyltoluene766-82-53-MethylphenylacetyleneDTXSID00227412RefChem:504313DTXCID00149903628-378-81-ethynyl-3-methylbenzenem-Tolylacetylene1-ethynyl-3-methyl-benzene3'-METHYLPHENYL ACETYLENE3-tolylacetylene

Show more names

m-Ethylnyltoluene3-Ethynyltoluene>m-Tolylacetylene,97%3-Ethynyltoluene 97%3-Ethynyltoluene, 97%3-Ethynyltoluene Stage 3

MFCD01318174Benzene,1-ethynyl-3-methyl-RENYIDZOAFFNHC-UHFFFAOYSA-PS-4892EN300-1037083'-Methylphenylacetylenem-EthynyltolueneBenzene, 1-ethynyl-3-methyl-

Database identifiers

CAS: 766-82-5
PubChem CID: 136600
DTXSID: DTXSID00227412
EC Number: 628-378-8
Nikkaji: J1.142.029J

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 126

Physicochemical properties

Boiling point: 170 · 170-175 °C(lit.)
Density: 0.9 g/mL · 0.900 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.5440(lit.)
Flash point: 50 °C · 50°C
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: Liquid
Specific Gravity: 0.9073 · 0.9073
color: Clear light yellow to brown
BRN: 2038007 · 2038007
InChI: 1S/C9H8/c1-3-9-6-4-5-8(2)7-9/h1,4-7H,2H3
InChIKey: RENYIDZOAFFNHC-UHFFFAOYSA-N
SMILES: Cc1cccc(c1)C#C
CAS DataBase Reference: 766 · 766-82-5(CAS DataBase Reference)
NIST Chemistry Reference: 3 · 3-Methylphenylacetylene(766-82-5)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02,GHS07,GHS08
Signal word: Danger
Hazard statements: 226 · H226-H304-H315-H319-H335
Precautionary statements: 210 · P210-P233-P301+P310-P303+P361+P353-P305+P351+P338-P331
target organs: Respiratory system
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi
Risk Statements: 10 · 10-36/37/38-65
Safety Statements: 16 · 16-26-36
RIDADR: 1993 · UN 1993 3/PG 3
WGK Germany: 3 · 3
HazardClass: 3 · 3
PackingGroup: III
HS Code: 29029090 · 29029090
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 1 Eye · Asp. Tox. 1Eye 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

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

GHS classification

GHS Classification · 4 items

Danger

H226 (100%): 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 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. Liq. 3 (100%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 1993 3/PG 3
hs_code: 29029090
risk_code: 10-36/37/38-65
Signal word: Danger
Symbol(GHS): GHS02,GHS07,GHS08
hazard_code: Xi
safety_code: 16-26-36
hazard_class: 3
Storage Class: 3 - Flammable liquids
packing_group: III
target organs: Respiratory system
Hazard statements: H226-H304-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: Asp. Tox. 1Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
Precautionary statements: P210-P233-P301+P310-P303+P361+P353-P305+P351+P338-P331

Chemistry & industry

Applications

Uses3-ETHYNYLTOLUENE is a useful research chemical.

Upstream & downstream products

Upstream raw materials

3-Butyn-2-ol, 2-methyl-4-(3-methylphenyl)-N-Methyl methanesulfonamide 3-[(Trimethylsilyl)ethynyl]toluene 3'-Methylacetophenone m-Tolualdehyde Dimethyl sulfoxide Potassium trimethylsilanolate

Downstream products

3-(m-Tolyl)-1H-pyrazole 3-Methylphenethyl alcohol 2-Propyn-1-ol, 3-(3-methylphenyl)-

Suppliers100 total

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]

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

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

Related reactions

43 records

New reaction record

HRID 48943As reactantuspto-grants-2004_03

HRID 94466As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 114121As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 154336As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 166184As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 200194As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 307867As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 390445As reactantuspto-grants-2013_02

Compound notes

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