1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone (DFTA)

CAS Number: 86404-63-9

Molecular Formula: C10H7F2N3O

Purity: 99.25%

About 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone (DFTA)

1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone, commonly referred to as DFTA, is an intermediate in the synthesis of Fluconazole and other azole-based antifungal medications. It is used in pharmaceutical manufacturing and research & development as part of the chemical pathway to producing COX-2 inhibitors and...

1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone (DFTA) Specifications

CAS Number

86404-63-9

Molecular Formula

C10H7F2N3O

Molecular Weight

223.18

IUPAC Name

1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)ethanone / 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazole-1-yl)-ethanone

Canonical SMILES

C1=CC(=C(C=C1F)F)C(=O)CN2C=NC=N2

InChI Key

XCHRPVARHBCFMJ-UHFFFAOYSA-N

InChI

1S/C10H7F2N3O/c11-7-1-2-8(9(12)3-7)10(16)4-15-6-13-5-14-15/h1-3,5-6H,4H2

PubChem CID

588080

MDL Number

MFCD13110988

UNSPSC Code

12352100

eClass

32039000

NACRES

NA.24

HSN No

933.39.90

CAS Number

86404-63-9

Molecular Formula

C10H7F2N3O

Molecular Weight

223.18

IUPAC Name

1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)ethanone / 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazole-1-yl)-ethanone

Canonical SMILES

C1=CC(=C(C=C1F)F)C(=O)CN2C=NC=N2

InChI Key

XCHRPVARHBCFMJ-UHFFFAOYSA-N

InChI

1S/C10H7F2N3O/c11-7-1-2-8(9(12)3-7)10(16)4-15-6-13-5-14-15/h1-3,5-6H,4H2

PubChem CID

588080

MDL Number

MFCD13110988

UNSPSC Code

12352100

eClass

32039000

NACRES

NA.24

HSN No

933.39.90

Apperance

Creamish crystalline powder

Solubility

Freely soluble in Methanol and Methylene dichloride

Melting point

102.4°C - 106.9°C

Moisture content (%by KF)

0.31%

Clarity of Solution

No Haziness observed

Purity

99.25%

Melting Point/Range

103 - 107 °C / 217.4 - 224.6 °F

Molecular Weight

223.18

First-aid measures

Eye Contact: Rinse immediately with plenty of water, also under the eyelids, for at least 15 minutes. Get medical attention. Skin Contact: Wash off immediately with plenty of water for at least 15 minutes. Get medical attention immediately if symptoms occur. Inhalation: Remove to fresh air. Get medical attention immediately if symptoms occur. Ingestion: Clean mouth with water and drink afterwards plenty of water. Get medical attention if symptoms occur.

Protective Equipment and Precautions for Firefighters

As in any fire, wear self-contained breathing apparatus pressure-demand, MSHA/NIOSH (approved or equivalent) and full protective gear.

Accidental release measures

Personal Precautions Ensure adequate ventilation. Use personal protective equipment asrequired. Avoid dust formation. Environmental Precautions Should not be released into the environment. See Section 12 for additional Ecological Information. Methods for Containment and Clean Sweep up and shovel into suitable containers for disposal. Avoid dust formation.

Personal Protective Equipment

Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.

Hazardous Decomposition

Products Carbon monoxide (CO), Carbon dioxide (CO2), Nitrogen oxides (NOx), Hydrogen fluoride

Pharmaceutical Industry

Used as an intermediate in the synthesis of Fluconazole and related compounds.

Research & Development

Employed in the development of triazole-based antifungal agents and other bioactive molecules.

Handling

Wear personal protective equipment/face protection. Ensure adequate ventilation. Avoid contact with skin, eyes or clothing. Avoid ingestion and inhalation. Avoid dust formation.