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ChemicalBook--->CAS DataBase List--->725-89-3

725-89-3

725-89-3 Structure

725-89-3 Structure
IdentificationMore
[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 PropertiesBack 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 DataBack Directory
[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 ProductsBack 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
Material Safety Data Sheet(MSDS)Back Directory
[msds information]

3,5-Di(trifluoromethyl)benzoic acid(725-89-3).msds
Hazard InformationBack 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.
Spectrum DetailBack Directory
[Spectrum Detail]

3,5-Bis(trifluoromethyl)benzoic acid(725-89-3)MS
3,5-Bis(trifluoromethyl)benzoic acid(725-89-3)1HNMR
3,5-Bis(trifluoromethyl)benzoic acid(725-89-3)13CNMR
3,5-Bis(trifluoromethyl)benzoic acid(725-89-3)IR1
3,5-Bis(trifluoromethyl)benzoic acid(725-89-3)IR2
3,5-Bis(trifluoromethyl)benzoic acid(725-89-3)Raman
Well-known Reagent Company Product InformationBack Directory
[Acros Organics]

3,5-Bis(trifluoromethyl)benzoic acid, 98%(725-89-3)
[Alfa Aesar]

3,5-Bis(trifluoromethyl)benzoic acid, 98%(725-89-3)
[Sigma Aldrich]

725-89-3(sigmaaldrich)
[TCI AMERICA]

3,5-Bis(trifluoromethyl)benzoic Acid,>96.0%(T)(725-89-3)
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