Methanesulfonic acid,1,1,1-trifluoro-, 2-(4-bromophenyl)-2-oxoethyl ester

CAS

93128-04-2

Catalog Number

ACM93128042

Category

Other Products

Molecular Weight

347.11

Molecular Formula

C9H6 Br F3 O4 S

MSDS COA Spec Sheet

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Specification

Synonyms

BPTSE, 4-Bromophenacyl triflate, 4-Bromophenacyl triflate, 41392_FLUKA, CID125008, 4-Bromophenacyl trifluoromethanesulfonate, 4-Bromophenacyl trifluoromethanesulfonate, 4-Bromo-2-hydroxyacetophenone trifluoromethanesulfonate ester, Methanesulfonic acid, trifluoro-, 2-(4-bromophenyl)-2-oxoethyl ester, 93128-04-2

IUPAC Name

[2-(4-bromophenyl)-2-oxoethyl] trifluoromethanesulfonate

Canonical SMILES

C1=CC(=CC=C1C(=O)COS(=O)(=O)C(F)(F)F)Br

InChI Key

YMYKWFCLILHEJB-UHFFFAOYSA-N

Boiling Point

373.9ºC at 760mmHg

Flash Point

179.9ºC

Density

1.758g/cm³

Exact Mass

345.91200

Hazard Statements

C: Corrosive;

H-Bond Acceptor

H-Bond Donor

Safety Description

26-36/37/39-45

What is the molecular formula of Methanesulfonic acid, 1,1,1-trifluoro-, 2-(4-bromophenyl)-2-oxoethyl ester?

The molecular formula is C9H6BrF3O4S.

What is the molecular weight of Methanesulfonic acid, 1,1,1-trifluoro-, 2-(4-bromophenyl)-2-oxoethyl ester?

The molecular weight is 347.11 g/mol.

What is the IUPAC name of Methanesulfonic acid, 1,1,1-trifluoro-, 2-(4-bromophenyl)-2-oxoethyl ester?

The IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] trifluoromethanesulfonate.

What is the InChIKey of Methanesulfonic acid, 1,1,1-trifluoro-, 2-(4-bromophenyl)-2-oxoethyl ester?

The InChIKey is YMYKWFCLILHEJB-UHFFFAOYSA-N.

How many hydrogen bond donor counts are there in Methanesulfonic acid, 1,1,1-trifluoro-, 2-(4-bromophenyl)-2-oxoethyl ester?

There are 0 hydrogen bond donor counts.

What is the exact mass of Methanesulfonic acid, 1,1,1-trifluoro-, 2-(4-bromophenyl)-2-oxoethyl ester?

The exact mass is 345.91223 g/mol.

How many hydrogen bond acceptor counts are there in Methanesulfonic acid, 1,1,1-trifluoro-, 2-(4-bromophenyl)-2-oxoethyl ester?

There are 7 hydrogen bond acceptor counts.

What is the Topological Polar Surface Area of Methanesulfonic acid, 1,1,1-trifluoro-, 2-(4-bromophenyl)-2-oxoethyl ester?

The Topological Polar Surface Area is 68.8 Å².

How many rotatable bond counts are there in Methanesulfonic acid, 1,1,1-trifluoro-, 2-(4-bromophenyl)-2-oxoethyl ester?

There are 4 rotatable bond counts.

Is Methanesulfonic acid, 1,1,1-trifluoro-, 2-(4-bromophenyl)-2-oxoethyl ester a canonicalized compound?

Yes, it is a canonicalized compound.