Basic information
- CAS
261952-01-6- Standard SMILES
Cc1ccc(C(=O)O)cc1C(F)(F)F- InChIKey
CAPKAYDTKWGFQB-UHFFFAOYSA-N- Molecular formula
- C9H7F3O2
- Average molar mass
- 204.15 g/mol
- Monoisotopic mass
- 204.03981412
Names & identifiers
- Preferred name
- 4-Methyl-3-(trifluoromethyl)benzoic acid
- IUPAC
- 4-methyl-3-(trifluoromethyl)benzoic acid
- English name
- 4-Methyl-3-(trifluoromethyl)benzoic acid
- Molecular formula
- C9H7F3O2
- Molecular weight
- 204.15
Names & synonyms
4-Methyl-3-(trifluoromethyl)benzoic acid261952-01-6DTXSID30379599RefChem:99768DTXCID30330625607-883-7Benzoic acid, 4-methyl-3-(trifluoromethyl)-MFCD016315924-methyl-3-trifluoromethylbenzoic acid4-Methyl-3-(trifluoromethyl)benzoicacid3-trifluoromethyl-4-methyl benzoic acid4-methyl-3-trifluoromethyl-benzoic acid
Show more names
MTF-BOA-4MERARECHEM AL BO 09603-TRIFLUOROMETHYL-P-TOLUIC ACID5-Carboxy-2-methylbenzotrifluoride4-Methyl-3-(trifluoromethyl)benzoicAcid>3-TRIFLUOROMETHYL-4-METHYL BENZOIC ACID,98%4-Methyl-3-(trifluoromethyl)benzoic acid, 95+%4-Methyl-3-(trifluoromethyl)benzoic acid, 97+%
3-(trifluoromethyl)-4-methylbenzoic acidSCHEMBL374174SCHEMBL6304560SCHEMBL295283803-(Trifluoromethyl)-p-toluic AcidSBB065756AKOS005063922AC-4001
Database identifiers
- CAS
261952-01-6
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 225
Physicochemical properties
- Melting point
- 182 · 182-186°C
- Boiling point
- 268.6 · 268.6±40.0 °C(Predicted)
- Density
- 1.345 · 1.345±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- soluble in Methanol
- form
- powder to crystal
- pka
- 3.94 · 3.94±0.10(Predicted)
- color
- White to Almost white
- InChI
- InChI=1S/C9H7F3O2/c1-5-2-3-6(8(13)14)4-7(5)9(10,11)12/h2-4H,1H3,(H,13,14)
- InChIKey
- CAPKAYDTKWGFQB-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC=C(C)C(C(F)(F)F)=C1
- CAS DataBase Reference
- 261952 · 261952-01-6(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 82.6% (38 of 46) of all reports.
Warning
H315 (17.4%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (17.4%)
Safety data
- hs_code
- 29163100
- risk_code
- 36/37/38-26/27/28-36-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,T+,Xn
- safety_code
- 26-37/39-24/25-37
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Uses4-Methyl-3-(trifluoromethyl)benzoic acid, can be used as an intermediate in the synthesis of Bafetinib (B109050), which is a substituted benzamide derivative structurally related to STI-571 (Imatinib Mesylate). It was identified as highly potent Bcr-Abl kinase inhibitor. It is a COVID19-related research product.
Upstream & downstream products
Upstream raw materials
Suppliers100 total
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海策嵘生物科技有限公司[email protected]
T&W GROUP021-61551611 13296011611 · [email protected]
上海赫文斯化工有限公司15721252604 17321035817 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
上海德默医药科技有限公司400-021-7337 2355568890 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
Related reactions
13 records
Compound notes
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