| Identification | More | [Name]
3,5-Bis(trifluoromethyl)benzoic acid | [CAS]
725-89-3 | [Synonyms]
3,5-BIS(TRIFLUOROMETHYL)BENZOIC ACID
3,5-DI(TRIFLUOROMETHYL)BENZOIC ACID
BIS(3,5-TRIFLUOROMETHYL)BENZOIC ACID
MBT-BOA
RARECHEM AL BO 0001
TIMTEC-BB SBB000963
3,5-bis(trifluoromethyl)-benzoicaci
Benzoic acid, 3,5-bis(trifluoromethyl)-
3,5-BIS(TRIFLUOROMETHYL)BENZOIC ACID, 98 %
3,5-Di-(Trifluoromethyl)Benzoi
3, 5-Bis (trifluoromrthyl) benzoic acid | [EINECS(EC#)]
211-970-1 | [Molecular Formula]
C9H4F6O2 | [MDL Number]
MFCD00000388 | [Molecular Weight]
258.12 | [MOL File]
725-89-3.mol |
| Chemical Properties | Back Directory | [Appearance]
white to light yellow crystal powder | [Melting point ]
142-143 °C(lit.) | [Boiling point ]
223.9±40.0 °C(Predicted) | [density ]
1,42 g/cm3 | [storage temp. ]
Sealed in dry,Room Temperature | [solubility ]
DMSO, Methanol | [form ]
Solid | [pka]
3.34±0.10(Predicted) | [color ]
White to Off-White | [Water Solubility ]
Slightly soluble in water. | [BRN ]
2058600 | [InChI]
InChI=1S/C9H4F6O2/c10-8(11,12)5-1-4(7(16)17)2-6(3-5)9(13,14)15/h1-3H,(H,16,17) | [InChIKey]
HVFQJWGYVXKLTE-UHFFFAOYSA-N | [SMILES]
C(O)(=O)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1 | [CAS DataBase Reference]
725-89-3(CAS DataBase Reference) | [NIST Chemistry Reference]
3,5-Bis(trifluoromethyl)benzoic acid(725-89-3) |
| Safety Data | Back Directory | [Symbol(GHS) ]
GHS07 | [Signal word ]
Warning | [Hazard statements ]
H315-H319-H335 | [Precautionary statements ]
P261-P264-P271-P280-P302+P352-P305+P351+P338 | [Hazard Codes ]
Xi | [Risk Statements ]
R36/37/38:Irritating to eyes, respiratory system and skin . | [Safety Statements ]
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36:Wear suitable protective clothing .
S37/39:Wear suitable gloves and eye/face protection . | [WGK Germany ]
3
| [RTECS ]
DG4448020
| [Hazard Note ]
Irritant | [HazardClass ]
IRRITANT | [HS Code ]
29163990 |
| Raw materials And Preparation Products | Back Directory | [Raw materials]
3,5-Bis(trifluoromethyl)styrene-->1,3,5-Tris(trifluoromethyl)benzene-->3,5-Bis(trifluoromethyl)iodobenzene-->Benzoyl fluoride, 3,5-bis(trifluoromethyl)--->1,3-Bis(trifluoromethyl)-benzene-->3,5-Bis(trifluoromethyl)benzoyl chloride-->carbon monoxide-->Carbon dioxide-->3,5-Bis(trifluoromethyl)bromobenzene | [Preparation Products]
3,5-Bis(trifluoromethyl)phenylacetonitrile-->3,5-Bis(trifluoromethyl)benzaldehyde-->2,4-Bis(trifluoromethyl)benzoic acid |
| Hazard Information | Back Directory | [Chemical Properties]
white to light yellow crystal powder | [Uses]
3,5-Bis(trifluoromethyl)benzoic acid is a useful synthetic intermediate, and is a derivative of Benzoic acid (B203900). 3,5-Bis(trifluoromethyl)benzoic acid has also been identified as a major metabolite of a series of 3,5-bis(trifluoromethyl)benzyl ethers in vitro, and is hypothesized to result via oxidation of the benzylic position. | [Application]
3,5-bis(trifluoromethyl)benzoic acid is an intermediate in synthesizing pharmaceutical compounds, which are substance P (neurokinin-1) receptor antagonists. In particular, such compounds are substance P (neurokinin-1) receptor antagonists, which are helpful, e.g., in treating inflammatory diseases, psychiatric disorders, and emesis.
| [Synthesis Reference(s)]
The Journal of Organic Chemistry, 68, p. 3695, 2003 DOI: 10.1021/jo026903n | [General Description]
3,5-Bis(trifluoromethyl)benzoic acid is a significant metabolite formed during metabolism of 3,5-bis(trifluoromethyl)benzyl ether via oxidation. | [Synthesis]
The synthesis of 3,5-bis(trifluoromethyl)benzoic acid was carried out by 1,3-dibromo-5,5-dimethyl-acetonitrile urea with 1,3-bis(trifluoromethyl)benzene to produce 3,5-bis(trifluoromethyl)bromobenzene in 98% yield and 99% selectivity. Then 3,5-bis(trif |
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