1,2,4,5-Tetrabromo-3,6-bis[(pentabromophenoxy)methyl]benzene

CAS
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CAS
94441-97-1
Size
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Purity
96%
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Availability
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Catalog Number

ACM94441971

Product Name

1,2,4,5-Tetrabromo-3,6-bis[(pentabromophenoxy)methyl]benzene

Structure

Structure

CAS

94441-97-1

Category

Heterocyclic Organic Compound

Synonyms

94441-97-1, 1,2,4,5-TETRABROMO-3,6-BIS[(PENTABROMOPHENOXY)METHYL]BENZENE, 1,2,4,5-Tetrabromo-3,6-bis((pentabromophenoxy)methyl)benzene, EINECS 305-322-8, AC1MIG9K, CTK5H6582, AG-H-89926, 1,2,3,4,5-pentabromo-6-[[2,3,5,6-tetrabromo-4-[(2,3,4,5,6-pentabromophenoxy)methyl]phenyl]methoxy]benzene

IUPAC Name

1,2,3,4,5-pentabromo-6-[[2,3,5,6-tetrabromo-4-[(2,3,4,5,6-pentabromophenoxy)methyl]phenyl]methoxy]benzene

Molecular Weight

1394.900560 [g/mol]

Molecular Formula

C₂₀H₄Br₁₄O₂

Canonical SMILES

C(C1=C(C(=C(C(=C1Br)Br)COC2=C(C(=C(C(=C2Br)Br)Br)Br)Br)Br)Br)OC3=C(C(=C(C(=C3Br)Br)Br)Br)Br

InChI Key

COCIGRUDDLZNTQ-UHFFFAOYSA-N

Boiling Point

867.8ºC at 760mmHg

Flash Point

372.6ºC

Density

2.873g/cm³

EC Number

305-322-8

Exact Mass

1380.88000

H-Bond Acceptor

2

H-Bond Donor

0

MSDS

COA

Spec Sheet

Download Spec Sheet

What is the molecular formula of 1,2,4,5-Tetrabromo-3,6-bis[(pentabromophenoxy)methyl]benzene?

The molecular formula is C20H4Br14O2.

What is the molecular weight of 1,2,4,5-Tetrabromo-3,6-bis[(pentabromophenoxy)methyl]benzene?

The molecular weight is 1394.9 g/mol.

What is the IUPAC name of 1,2,4,5-Tetrabromo-3,6-bis[(pentabromophenoxy)methyl]benzene?

The IUPAC name is 1,2,3,4,5-pentabromo-6-[[2,3,5,6-tetrabromo-4-[(2,3,4,5,6-pentabromophenoxy)methyl]phenyl]methoxy]benzene.

What is the Canonical SMILES of 1,2,4,5-Tetrabromo-3,6-bis[(pentabromophenoxy)methyl]benzene?

The Canonical SMILES is C(C1=C(C(=C(C(=C1Br)Br)COC2=C(C(=C(C(=C2Br)Br)Br)Br)Br)Br)Br)OC3=C(C(=C(C(=C3Br)Br)Br)Br)Br.

What is the InChIKey of 1,2,4,5-Tetrabromo-3,6-bis[(pentabromophenoxy)methyl]benzene?

The InChIKey is COCIGRUDDLZNTQ-UHFFFAOYSA-N.

What is the CAS number of 1,2,4,5-Tetrabromo-3,6-bis[(pentabromophenoxy)methyl]benzene?

The CAS number is 94441-97-1.

What is the XLogP3-AA value of 1,2,4,5-Tetrabromo-3,6-bis[(pentabromophenoxy)methyl]benzene?

The XLogP3-AA value is 14.5.

How many hydrogen bond acceptors does 1,2,4,5-Tetrabromo-3,6-bis[(pentabromophenoxy)methyl]benzene have?

It has 2 hydrogen bond acceptors.

What is the topological polar surface area of 1,2,4,5-Tetrabromo-3,6-bis[(pentabromophenoxy)methyl]benzene?

The topological polar surface area is 18.5 Å2.

Is 1,2,4,5-Tetrabromo-3,6-bis[(pentabromophenoxy)methyl]benzene considered canonicalized?

Yes, the compound is canonicalized.

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