ChemicalBook CAS DataBase List 98-08-8

98-08-8

Name	Benzotrifluoride
CAS	98-08-8
EINECS(EC#)	202-635-0
Molecular Formula	C7H5F3
MDL Number	MFCD00000372
Molecular Weight	146.11
MOL File	98-08-8.mol

Synonyms

A,A,A-TRIFLUOROTOLUENE ALPHA,ALPHA,ALPHA-TRIFLUOROTOLUENE BENZOTRIFLUORIDE SURROGATE STANDARD, EPA 601/2 Toluene trifluoride (TRIFLUOROMETHYL)-BENZENE TRIFLUORO TOLUENE (Trifluormethyl)-benzol (trifluoromethyl)-benzen 1’,1’,1’-Trifluorotoluene alpha,alpha,alpha-trifluoro-toluen Benzene,(trifluoromethyl)- Benzenyl fluoride benzenylfluoride Benzenyltrifluoride Benzotrifluoide Benzotrifluorid Benzylidyne fluoride benzylidynefluoride omega-Trifluorotoluene

Chemical Properties

Appearance	Clear colourless to light yellow liquid
Melting point	−29 °C(lit.)
Boiling point	102 °C(lit.)
density	1.19 g/mL at 20 °C(lit.)
vapor density	5.04
vapor pressure	53 hPa (25 °C)
refractive index	n20/D 1.414(lit.)
Fp	54 °F
storage temp.	2-8°C
solubility	0.45g/l Hydrolysis
form	Liquid
color	Clear colorless
Specific Gravity	1.199
Odor	aromatic odor
Stability:	Stable. Highly flammable. Incompatible with strong oxidizing agents, strong bases, strong reducing agents.
explosive limit	1.4-9.3%(V)
Water Solubility	<0.1 g/100 mL at 21 ºC
Detection Methods	GC,NMR
Merck	14,1110
BRN	1906908
Henry's Law Constant	6.0×10^-4 mol/(m³Pa) at 25℃, Duchowicz et al. (2020)
Dielectric constant	39.0（20℃）
Exposure limits	ACGIH: TWA 2.5 mg/m3 NIOSH: IDLH 250 mg/m3
InChI	1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H
InChIKey	GETTZEONDQJALK-UHFFFAOYSA-N
SMILES	FC(F)(F)c1ccccc1
LogP	3.01 at 20℃
CAS DataBase Reference	98-08-8(CAS DataBase Reference)
NIST Chemistry Reference	Benzene, (trifluoromethyl)-(98-08-8)
EPA Substance Registry System	98-08-8(EPA Substance)

Safety Data

Symbol(GHS)	GHS02,GHS07,GHS08
Signal word	Danger
Hazard statements	H225-H304-H315-H319-H340-H350-H372-H412
Precautionary statements	P210-P273-P301+P310-P303+P361+P353-P305+P351+P338-P331
Hazard Codes	F,T,C,N
Risk Statements	R45:May cause cancer. R11:Highly Flammable. R36/38:Irritating to eyes and skin . R48/23/24/25:Toxic: danger of serious damage to health by prolonged exposure through inhalation, in contact with skin and if swallowed . R65:Harmful: May cause lung damage if swallowed. R51/53:Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment . R39/23/24/25:Toxic: danger of very serious irreversible effects through inhalation, in contact with skin and if swallowed . R23/24/25:Toxic by inhalation, in contact with skin and if swallowed . less more
Safety Statements	S53:Avoid exposure-obtain special instruction before use . S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice . S36/37:Wear suitable protective clothing and gloves . S45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible) . S62:If swallowed, do not induce vomiting: seek medical advice immediately and show this container or label . S61:Avoid release to the environment. Refer to special instructions safety data sheet . S23:Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer) . S16:Keep away from sources of ignition-No smoking . less more
RIDADR	UN 2338 3/PG 2
WGK Germany	3
RTECS	XT9450000
Autoignition Temperature	650 °C
Hazard Note	Flammable/Corrosive
TSCA	Yes
REACH Registrations	Active
HazardClass	3
PackingGroup	II
HS Code	29049090
Storage Class	6.1D - Non-combustible acute toxic Cat.3 toxic hazardous materials or hazardous materials causing chronic effects
Hazard Classifications	Acute Tox. 3 Inhalation Acute Tox. 4 Oral Carc. 2 Eye Irrit. 2 Repr. 2 Skin Irrit. 2 STOT RE 1 Oral STOT SE 3
Hazardous Substances Data	98-08-8(Hazardous Substances Data)
Toxicity	LD50 orally in Rabbit: 15000 mg/kg LD50 dermal Rat > 2000 mg/kg less more

Raw materials And Preparation Products

Hazard Information

General Description

A clear colorless liquid with an aromatic odor. Flash point of 54°F. Vapors are heavier than air. Insoluble in water and slightly denser than water. May be toxic by inhalation.

Reactivity Profile

BENZOTRIFLUORIDE(98-08-8) may react with oxidizing materials, strong bases and reducing agents.

Air & Water Reactions

Highly flammable. Insoluble in water.

Hazard

Highly toxic by inhalation. Flammable, dangerous fire risk.

Health Hazard

Inhalation or contact with material may irritate or burn skin and eyes. Fire may produce irritating, corrosive and/or toxic gases. Vapors may cause dizziness or suffocation. Runoff from fire control may cause pollution.

Fire Hazard

HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames. Vapors may form explosive mixtures with air. Vapors may travel to source of ignition and flash back. Most vapors are heavier than air. They will spread along ground and collect in low or confined areas (sewers, basements, tanks). Vapor explosion hazard indoors, outdoors or in sewers. Runoff to sewer may create fire or explosion hazard. Containers may explode when heated. Many liquids are lighter than water.

Chemical Properties

Clear colourless to light yellow liquid

Uses

An alternative solvent to dichloromethane

Uses

In dye chemistry; in the manufacture of substituted benzotrifluorides contg an ethylenic group, used in high polymer chemistry; in dielectric fluids, such as transformer oils.

Definition

ChEBI: A fluorohydrocarbon that is fluoroform in which the hydrogen is substituted by a phenyl group.

Synthesis Reference(s)

Synthesis, p. 932, 1980 DOI: 10.1055/s-1980-29276

Flammability and Explosibility

Notclassified

Safety Profile

Poison by intraperitoneal route.Moderately toxic by subcutaneous route. Dangerous fire hazard. To fight fire, usewater, foam, CO2, spray mist, dry chemical. When heatedto decomposition it emits toxic fumes of F??. Incompatiblewith oxidizing materials

Purification Methods

Purify benzotrifluoride by repeated treatment with boiling aqueous Na2CO3 (until no test for chloride ion is obtained), dry it with K2CO3, then with P2O5, and fractionally distil it. [Beilstein 5 IV 802.]

Material Safety Data Sheet(MSDS)

Spectrum Detail

Well-known Reagent Company Product Information

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