3,5-Bis(trifluoromethyl)benzoic acid

Names

[ CAS No. ]:
725-89-3

[ Name ]:
3,5-Bis(trifluoromethyl)benzoic acid

[Synonym ]:
einecs 211-970-1
3,5-Di(trifluoromethyl)benzoic acid
Benzoic acid, 3,5-bis(trifluoromethyl)-
3,5-Bis(trifluoromethyl)benzoic acid
MFCD00000388
FXFFR CVQ EXFFF
mbt-boa
3,5-bis(trifluoromethyl)benzoicacid

Chemical & Physical Properties

[ Density]:
1.5±0.1 g/cm3

[ Boiling Point ]:
223.9±40.0 °C at 760 mmHg

[ Melting Point ]:
142-143 °C(lit.)

[ Molecular Formula ]:
C₉H₄F₆O₂

[ Molecular Weight ]:
258.117

[ Flash Point ]:
89.2±27.3 °C

[ Exact Mass ]:
258.011536

[ PSA ]:
37.30000

[ LogP ]:
4.28

[ Vapour Pressure ]:
0.1±0.5 mmHg at 25°C

[ Index of Refraction ]:
1.424

MSDS

Click to get detail MSDS

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :: DG4448020

CHEMICAL NAME :: Benzoic acid, 3,5-bis(trifluoromethyl)-

CAS REGISTRY NUMBER :: 725-89-3

LAST UPDATED :: 199612

DATA ITEMS CITED :: 1

MOLECULAR FORMULA :: C9-H4-F6-O2

MOLECULAR WEIGHT :: 258.13

WISWESSER LINE NOTATION :: FXFFR CVQ EXFFF

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Intraperitoneal

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 100 mg/kg

TOXIC EFFECTS :: Behavioral - rigidity (including catalepsy) Behavioral - muscle contraction or spasticity

REFERENCE :: JMCMAR Journal of Medicinal Chemistry. (American Chemical Soc., Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC 20037) V.6- 1963- Volume(issue)/page/year: 11,1020,1968

Safety Information

[ Symbol ]:

GHS07

[ Signal Word ]:
Warning

[ Hazard Statements ]:
H315-H319-H335

[ Precautionary Statements ]:
P261-P305 + P351 + P338

[ Personal Protective Equipment ]:
dust mask type N95 (US);Eyeshields;Gloves

[ Hazard Codes ]:
Xi:Irritant

[ Risk Phrases ]:
R36/37/38

[ Safety Phrases ]:
S26-S36-S37/39

[ RIDADR ]:
NONH for all modes of transport

[ WGK Germany ]:
3

[ RTECS ]:
DG4448020

[ HS Code ]:
2916399090

Synthetic Route

Click to get detail synthetic route

Precursor & DownStream

Precursor

DownStream

Customs

[ HS Code ]: 2916399090

[ Summary ]:
2916399090 other aromatic monocarboxylic acids, their anhydrides, halides, peroxides, peroxyacids and their derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%

Articles

3-Benzyloxy-2-phenylpiperidine NK₁ antagonists: the influence of alpha methyl substitution. Swain CJ, et al.

Bioorg. Med. Chem. Lett. 7(23) , 2959-62, (1997)