CAS 766-97-2|CAS 7783-49-5|1-ethynyl-4-methylbenzene|4-Ethynyltoluene|1-ethynyl-4-methylbenzene|1-Ethynyl-4-methylbenzene|4-Methylphenylacetylene|对甲苯基乙炔|4-Methylphenylacetylene|p-Tolylacetylen...

Molecular Formula

C₉H₈

Molecular Mass

116.15982

Exact Mass

116.06260026

InChI

InChI=1S/C9H8/c1-3-9-6-4-8(2)5-7-9/h1,4-7H,2H3

InChIKey

KSZVOXHGCKKOLL-UHFFFAOYSA-N

Canonic Smiles

C#Cc1ccc(cc1)C

Isomeric Smiles

Cc1ccc(cc1)C#C

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.6375024

LogD (pH = 7.4)

2.6375024

Log P

2.6375024

Molar Refractivity

36.2715

Polarizability

14.731844

Polar Surface Area

0.0

Rotatable Bonds

Lipinski's Rule of Five

true

Academic Data

PubChem

13018

IUPAC name

1-ethynyl-4-methylbenzene

Synonyms

4-Ethynyltoluene1-Ethynyl-4-methylbenzene4-Methylphenylacetylene对甲苯基乙炔4-Methylphenylacetylenep-Tolylacetylene4-Ethynyltoluene4-Ethynyltoluene4-乙炔基甲苯4-甲苯基乙炔1-ethynyl-4-methylbenzene1-Ethynyl-4-methyl-benzene

IUPAC Traditional name

1-ethynyl-4-methylbenzene

MDL Number

MFCD00008571

Beilstein Number

969653

PubChem SID

16203911124852404

Physical Property

Storage Warning

Flammable/Irritant/Lachrymatory/Keep Cold

German water hazard class

UN Number

3295

UN3295

GHS Pictograms

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

Flammable gases, category 1

Flammable aerosols, categories 1,2

Flammable liquids, categories 1,2,3

Self-reactive substances and mixtures, Types B,C,D,E,F

Pyrophoric liquids, category 1

Pyrophoric solids, category 1

Self-heating substances and mixtures

Substances and mixtures, which in contact with water, emit flammable gases, categories 1,2,3

Organic peroxides, Types B,C,D,E,F

Respiratory sensitization, category 1

Germ cell mutagenicity, categories 1A,1B,2

Carcinogenicity, categories 1A,1B,2

Reproductive toxicity, categories 1A,1B,2

Specific Target Organ Toxicity – Single exposure, categories 1,2

Specific Target Organ Toxicity – Repeated exposure, categories 1,2

Aspiration Hazard, category 1

P261-P305+P351+P338

P261-P305+P351+P338-P301+P330+P331-P315

10-36/37/38

10-36/37-65

Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

UN 3295 3/PG 3

H226-H315-H319-H335

H304-H226-H319-H335