What is the IUPAC name of the compound?

The IUPAC name of the compound is 5-bromo-5-iodo-2-phenylcyclohexa-1,3-diene.

What is the molecular formula of the compound?

The molecular formula of the compound is C12H10BrI.

What is the molecular weight of the compound?

The molecular weight of the compound is 361.02 g/mol.

What is the InChI of the compound?

The InChI of the compound is InChI=1S/C12H10BrI/c13-12(14)8-6-11(7-9-12)10-4-2-1-3-5-10/h1-8H,9H2.

What is the InChIKey of the compound?

The InChIKey of the compound is LSXMLEPAIPCFFF-UHFFFAOYSA-N.

What is the canonical SMILES of the compound?

The canonical SMILES of the compound is C1C=C(C=CC1(Br)I)C2=CC=CC=C2.

What is the XLogP3-AA value of the compound?

The XLogP3-AA value of the compound is 4.2.

How many hydrogen bond donor counts does the compound have?

The compound has 0 hydrogen bond donor counts.

How many rotatable bond counts does the compound have?

The compound has 1 rotatable bond count.

Is the compound canonicalized?

Yes, the compound is canonicalized.

NAVIGATION

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4-Bromo-4'-iodobiphenyl

Name: 4-Bromo-4'-iodobiphenyl
SKU: ACM105946825-1
Rating: 5 (1 reviews)

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Catalog NumberACM105946825-1

CAS Number105946-82-5

CategorySmall Molecule Semiconductor Building Blocks; Electroluminescence Materials; Organic Light-Emitting Diode (OLED) Materials; Other Electronic Materials; Polymers

IUPAC Name

1-bromo-4-(4-iodophenyl)benzene

Molecular Weight

359g/mol

Molecular Formula

C12H8BrI

Canonical SMILES

C1=CC(=CC=C1C2=CC=C(C=C2)I)Br

InChI

InChI=1S/C12H8BrI/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H

InChI Key

GWOAJJWBCSUGHH-UHFFFAOYSA-N

Complexity

167

Covalently-Bonded Unit Count

Exact Mass

357.88541g/mol

Formal Charge

Heavy Atom Count

Monoisotopic Mass

357.88541g/mol

Rotatable Bond Count

XLogP3

5.7

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