CAS 2455-14-3 3,3',5,5'-Tetra-tert-butyl-4,4'-diphenoquinone

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Charge Transfer Complexes

3,3',5,5'-Tetra-tert-butyl-4,4'-diphenoquinone

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Catalog Number

ACM2455143-1

Product Name

3,3',5,5'-Tetra-tert-butyl-4,4'-diphenoquinone

Structure

CAS

2455-14-3

Category

Charge Transfer Complexes

IUPAC Name

2,6-ditert-butyl-4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-dien-1-one

Molecular Weight

408.63

Molecular Formula

C28H40O2

Canonical SMILES

CC(C)(C)C1=CC(=C2C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C)C=C(C1=O)C(C)(C)C

InChI

InChI=1S/C28H40O2/c1-25(2,3)19-13-17(14-20(23(19)29)26(4,5)6)18-15-21(27(7,8)9)24(30)22(16-18)28(10,11)12/h13-16H,1-12H3

InChI Key

GQIGHOCYKUBBOE-UHFFFAOYSA-N

Melting Point

73 °C

Purity

>98.0%(HPLC)

Solubility

soluble in Tetrahydrofuran

Appearance

Red to Dark blue to Black powder to crystal

Storage

Store under inert gas

Complexity

779

Covalently-Bonded Unit Count

EC Number

219-527-4

Exact Mass

408.302831g/mol

Formal Charge

Hazard Statements

H301 + H311 + H331 : Toxic if swallowed, in contact with skin or if inhaled.H315 : Causes skin irritation.H319 : Causes serious eye irritation.

Heavy Atom Count

MDL Number

MFCD00051798

Monoisotopic Mass

408.302831g/mol

NSC Number

14478

Precautionary Statements

P501 : Dispose of contents/ container to an approved waste disposal plant.P261 : Avoid breathing dust/ fume/ gas/ mist/ vapors/ spray.P270 : Do not eat, drink or smoke when using this product.P271 : Use only outdoors or in a well-ventilated area.P264 : Wash skin thoroughly after handling.P280 : Wear protective gloves/ protective clothing/ eye protection/ face protection.P337 + P313 : If eye irritation persists: Get medical advice/ attention.P305 + P351 + P338 : IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.P332 + P313 : If skin irritation occurs: Get medical advice/ attention.P362 : Take off contaminated clothing and wash before reuse.P301 + P310 + P330 : IF SWALLOWED: Immediately call a POISON CENTER/doctor. Rinse mouth.P302 + P352 + P312 : IF ON SKIN: Wash with plenty of water.Call a POISON CENTER/doctor if you feel unwell.P304 + P340 + P311 : IF INHALED: Remove person to fresh air and keep comfortable for breathing. Call a POISON CENTER/doctor.P403 + P233 : Store in a well-ventilated place. Keep container tightly closed.P405 : Store locked up.

Rotatable Bond Count

Signal Word

Danger

UNII

4M92Z38Q9A

XLogP3

7.9

MSDS

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COA

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Spec Sheet