Basic information
- CAS
16642-92-5- Standard SMILES
O=C(O)/C=C/c1ccc(C(F)(F)F)cc1- InChIKey
ANRMAUMHJREENI-ZZXKWVIFSA-N- Molecular formula
- C10H7F3O2
- Average molar mass
- 216.16 g/mol
- Monoisotopic mass
- 216.03981412
Overview
(E)-4-(trifluoromethyl)cinnamic acid is a member of the class of (trifluoromethyl)benzenes consisting of trans-cinnamic acid having a trifluoromethyl substituent at the para-position. It is a member of cinnamic acids and a member of (trifluoromethyl)benzenes. It is functionally related to a trans-cinnamic acid.
Names & identifiers
- Preferred name
- 4-(Trifluoromethyl)cinnamic acid
- IUPAC
- (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid
- English name
- 4-(Trifluoromethyl)cinnamic acid
- Molecular formula
- C10H7F3O2
- Molecular weight
- 216.16
Names & synonyms
4-(Trifluoromethyl)cinnamic acidp-(Trifluoromethyl)cinnamic acid(2E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid2-PROPENOIC ACID, 3-[4-(TRIFLUOROMETHYL)PHENYL]-, (2E)-2-Propenoic acid, 3-[4-(trifluoromethyl)phenyl]-YH27VC974FEINECS 218-169-64-Trifluoromethylcinnamic acid, trans-2-Propenoic acid, 3-(4-(trifluoromethyl)phenyl)-CL 243236CL-243236trans-3-(4-Trifluoromethylphenyl)acrylic acid
Show more names
Cinacalcet Impurity 954-Trifluoromethylcinnamic4-(Trifluoromethyl)cinmic acid4-(Trifluoromethyl)cinnamicacid98%4-(Trifluoromethyl)cinnamic acid 98%(E)-4-(Trifluoromethyl)cinnamic acidtrans-4-(Trifluoromethyl)ciamic acidtrans-4-Trifluoromethyl Cinnamoyl Acid3-(4-TRIFLUOROMETHYL-PHENYL)-ACRYLIC ACID4-(Trifluoromethyl)cinnamic Acid, ≥ 98.0%
(2E)-3-(4-(Trifluoromethyl)phenyl)-2-propenoic acid(2E)-3-[4-(Trifluoromethyl)phenyl]-2-propenoic acid2-Propenoic acid, 3-(4-(trifluoromethyl)phenyl)-, (2E)-(2E)-3-(4-(trifluoromethyl)phenyl)prop-2-enoic acidRefChem:517146218-169-6605-440-216642-92-5
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 250
Physicochemical properties
- Melting point
- 231 · 231-233 °C(lit.)
- Boiling point
- 279.2 · 279.2±35.0 °C(Predicted)
- Density
- 1.3275 · 1.3275 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
- form
- powder to crystal
- pka
- 4.21 · 4.21±0.10(Predicted)
- color
- White to Almost white
- BRN
- 2452800 · 2452800
- InChI
- InChI=1S/C10H7F3O2/c11-10(12,13)8-4-1-7(2-5-8)3-6-9(14)15/h1-6H,(H,14,15)/b6-3+
- InChIKey
- ANRMAUMHJREENI-ZZXKWVIFSA-N
- SMILES
- C(O)(=O)/C=C/C1=CC=C(C(F)(F)F)C=C1
- CAS DataBase Reference
- 16642 · 16642-92-5(CAS DataBase Reference)
- FDA UNII
- 27 VC974F · YH27VC974F
- UNSPSC Code
- 12352100 · 12352100
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): 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 47 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 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29163990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Usestrans-4-(Trifluoromethyl)cinnamic acid has been employed as internal standard for the determination of A77 1726 (2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]-2-butenamide) in plasma by HPLC.
Upstream & downstream products
Upstream raw materials
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
湖北盛明安化工有限公司13928406992 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
科瑞迪化学400-821-5857 021-64326257 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
Related reactions
26 records
Compound notes
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