CAS 116584-43-1|5-(Trifluoromethyl)-1,2-oxazole|5-(trifluoromethyl)-1,2-oxazole|5-(trifluoromethyl)-1,2-oxazole|5-(Trifluoromethyl)isoxazole|5-(Trifluoromethyl)isoxazole|5-(三氟甲基)异恶唑

Molecular Formula

C₄H₂F₃NO

Molecular Mass

137.0599896

Exact Mass

137.00884835

InChI

InChI=1S/C4H2F3NO/c5-4(6,7)3-1-2-8-9-3/h1-2H

InChIKey

RRDBQTDHQONBBG-UHFFFAOYSA-N

Canonic Smiles

FC(c1ccno1)(F)F

Isomeric Smiles

n1ccc(o1)C(F)(F)F

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

1.1356407

LogD (pH = 7.4)

1.1356409

Log P

1.1356409

Molar Refractivity

23.3512

Polarizability

8.031311

Polar Surface Area

26.03

Rotatable Bonds

Lipinski's Rule of Five

true

Academic Data

PubChem

4463981

Synonyms

5-(Trifluoromethyl)-1,2-oxazole5-(Trifluoromethyl)isoxazole5-(Trifluoromethyl)isoxazole5-(三氟甲基)异恶唑

IUPAC Traditional name

5-(trifluoromethyl)-1,2-oxazole

IUPAC name

5-(trifluoromethyl)-1,2-oxazole

MDL Number

MFCD00674004

PubChem SID

162085630

CAS Number

116584-43-1

Storage Warning

Highly Flammable/Irritant/Light Sensitive

GHS Hazard statements

H225-H315-H319-H335

Hazard Class

European Hazard Symbols

Flammable (F)

Irritant (Xi)

RID/ADR

UN 1993 3/PG 1

GHS Pictograms

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

Flammable gases, category 1

Flammable aerosols, categories 1,2

Flammable liquids, categories 1,2,3

Self-reactive substances and mixtures, Types B,C,D,E,F

Pyrophoric liquids, category 1

Pyrophoric solids, category 1

Self-heating substances and mixtures

Substances and mixtures, which in contact with water, emit flammable gases, categories 1,2,3

Organic peroxides, Types B,C,D,E,F

German water hazard class

GHS Signal Word

Danger

Risk Statements

11-36/37/38

MSDS Link

Download link

Safety Statements

16-26-36

UN Number

1993

Packing Group

Personal Protective Equipment

Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

GHS Precautionary statements

P210-P261-P305+P351+P338

Physical Property

Product Information

Purity

97%

Empirical Formula (Hill Notation)

C4H2F3NO

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Academic Data

PubChem

4463981

Synonyms

5-(Trifluoromethyl)-1,2-oxazole5-(Trifluoromethyl)isoxazole5-(Trifluoromethyl)isoxazole5-(三氟甲基)异恶唑

IUPAC Traditional name

5-(trifluoromethyl)-1,2-oxazole

IUPAC name

5-(trifluoromethyl)-1,2-oxazole

MDL Number

MFCD00674004

PubChem SID

162085630

CAS Number

116584-43-1

No Data Available

Click here to submit data

Safety Information

Physical Property

Product Information

Purity

97%

Empirical Formula (Hill Notation)

C4H2F3NO

Molecule

ID:99362