4-Bromo-2-fluorobenzonitrile

CAS

105942-08-3

Catalog Number

ACM105942083

Category

Bromine Series

Molecular Weight

200.01

Molecular Formula

C7H3BrFN

MSDS COA Spec Sheet

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Specification

Synonyms

Benzonitrile, 4-broMo-2-fluoro-

IUPAC Name

4-bromo-2-fluorobenzonitrile

Canonical SMILES

C1=CC(=C(C=C1Br)F)C#N

InChI

InChI=1S/C7H3BrFN/c8-6-2-1-5(4-10)7(9)3-6/h1-3H

InChI Key

HGXWRDPQFZKOLZ-UHFFFAOYSA-N

Boiling Point

238-239 °C

Melting Point

69-72 °C

Flash Point

238-239°C

Density

1.728 g/ml

Hazard Statements

Xn,T,Xi

RIDADR

NONH for all modes of transport

Safety Description

36/37/39-26-22-36

Supplemental Hazard Statements

H302-H312-H315-H319-H332-H335-H301-H331

Symbol

GHS06,GHS07

What is the molecular formula of 4-Bromo-2-fluorobenzonitrile?

The molecular formula of 4-Bromo-2-fluorobenzonitrile is C7H3BrFN.

When was 4-Bromo-2-fluorobenzonitrile created and last modified according to the reference?

4-Bromo-2-fluorobenzonitrile was created on July 8, 2005, and last modified on December 2, 2023.

What is the IUPAC name of 4-Bromo-2-fluorobenzonitrile?

The IUPAC name of 4-Bromo-2-fluorobenzonitrile is 4-bromo-2-fluorobenzonitrile.

What is the Canonical SMILES representation of 4-Bromo-2-fluorobenzonitrile?

The Canonical SMILES representation of 4-Bromo-2-fluorobenzonitrile is C1=CC(=C(C=C1Br)F)C#N.

What is the InChIKey of 4-Bromo-2-fluorobenzonitrile?

The InChIKey of 4-Bromo-2-fluorobenzonitrile is HGXWRDPQFZKOLZ-UHFFFAOYSA-N.

What is the molecular weight of 4-Bromo-2-fluorobenzonitrile?

The molecular weight of 4-Bromo-2-fluorobenzonitrile is 200.01 g/mol.

How many hydrogen bond acceptor counts does 4-Bromo-2-fluorobenzonitrile have?

4-Bromo-2-fluorobenzonitrile has 2 hydrogen bond acceptor counts.

What is the topological polar surface area of 4-Bromo-2-fluorobenzonitrile?

The topological polar surface area of 4-Bromo-2-fluorobenzonitrile is 23.8Å².

Does 4-Bromo-2-fluorobenzonitrile have any defined atom stereocenter counts?

No, 4-Bromo-2-fluorobenzonitrile does not have any defined atom stereocenter counts.

Is 4-Bromo-2-fluorobenzonitrile considered as a canonicalized compound?

Yes, 4-Bromo-2-fluorobenzonitrile is considered as a canonicalized compound according to the reference.