CAS 628-41-1|cyclohexa-1,4-diene|1,4-Dihydrobenzene|1,4-Cyclohexadiene|1,4-环己二烯|1,4-cyclohexadiene|1,4-CYCLOHEXADIENE|Cyclohexa-1,4-diene|1,4-Cyclohexadiene|1,4-二氢苯|cyclohexa-1,4-diene|1,4-cy...

Molecular Formula

C₆H₈

Molecular Mass

80.12772

Exact Mass

80.06260026

InChI

InChI=1S/C6H8/c1-2-4-6-5-3-1/h1-2,5-6H,3-4H2

InChIKey

UVJHQYIOXKWHFD-UHFFFAOYSA-N

Canonic Smiles

C1=CCC=CC1

Isomeric Smiles

C1C=CCC=C1

JChem

LogD (pH = 7.4)

1.94

LogD (pH = 5.5)

1.94

Log P

1.94

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Polar Surface Area

0.00

Polarizability

9.58

Molar Refractivity

29.84

LOG S

-1.63

IUPAC name

cyclohexa-1,4-diene

Synonyms

1,4-Cyclohexadiene1,4-Dihydrobenzene1,4-环己二烯1,4-CYCLOHEXADIENE1,4-Cyclohexadiene1,4-二氢苯cyclohexa-1,4-diene1,4-cyclohexadiene1,4-dihydrobenzene

IUPAC Traditional name

1,4-cyclohexadiene

IUPAC Systematic name

Cyclohexa-1,4-diene

Wikipedia Title

Beilstein Number

MDL Number

ACToR Database

CompTox Database

SureChEMBL Database

NMRShiftDB Database

MSDS Link

GHS Pictograms

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

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

R45 46 11 48/20/21/22

45-46-11-48/20/21/22

45-46-11-48/20/21/22-65

S53 45

53-16-45

53-9-16-20-23-33-36/39-45

3295

UN3295

DANGER

Danger

201,210,308+313

P201-P210-P308+P313

P210-P241-P301+P310-P303+P361+P353-P405-P501A

225,340,350,373

H225-H340-H350-H373

UN 3295 3/PG 2

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

Product Information

Physical Property

No Data Available

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No Data Available

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MP Biomedicals

05214930

MP Biomedicals Rare Chemical collection

Sigma Aldrich

125415

Application
Forms benzene at elevated temperatures in the presence of a ruthenium(II)-triphenylphosphine catalyst.1
Useful for the reduction of radical intermediates formed in electron-transfer mediated ring-opening reactions
Packaging
5, 25, 100 mL in glass bottle

28910

Other Notes
Reagent for selectively cleaving benzyl esters in the presence of benzyl ethers by catalytic H-transfer1,2

No Data Available

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