2-(Trifluoromethyl)cinnamic acid, (E)-

HCID 719625
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Basic information

CAS
2062-25-1
Standard SMILES
O=C(O)/C=C/c1ccccc1C(F)(F)F
InChIKey
AMVYAIXPAGBXOM-AATRIKPKSA-N
Molecular formula
C10H7F3O2
Average molar mass
216.16 g/mol
Monoisotopic mass
216.03981412

Overview

(E)-2-(trifluoromethyl)cinnamic acid is a member of the class of (trifluoromethyl)benzenes consisting of trans-cinnamic acid having a trifluoromethyl substituent at the ortho-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
2-(Trifluoromethyl)cinnamic acid, (E)-
IUPAC
(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid
English name
2-(TRIFLUOROMETHYL)CINNAMIC ACID
Molecular formula
C10H7F3O2
Molecular weight
216.16

Names & synonyms

2-(Trifluoromethyl)cinnamic acido-(Trifluoromethyl)cinnamic acid(E)-2-Trifluoromethylcinnamic acid2-Propenoic acid, 3-[2-(trifluoromethyl)phenyl]-79PJG9RJG32-(Trifluoromethyl)cinnamic acid, (E)-EINECS 218-168-0Cinnamic acid, O-(trifluoromethyl)-2-Propenoic acid, 3-(2-(trifluoromethyl)phenyl)-trans-3-(2-Trifluoromethylphenyl)-2-propenoic acid2-Propenoic acid, 3-[2-(trifluoromethyl)phenyl]-, (2E)-trans-3-(2-Trifluoromethylphenyl)acrylic acid
Show more names
Cinacalcet Impurity 942-(Trifluoromethyl)cinnamicacid98%2-(Trifluoromethyl)cinnamic acid 98%trans-2-(Trifluoromethyl)cinnamic acidtrans-2-(Trifluoromethyl)cinnamic acid 98%3-phenyl-2-(trifluoromethyl)prop-2-enoic acid(E)-3-(2-Trifluoromethylphenyl)-2-propenoic acid
(2E)-3-(2-(Trifluoromethyl)phenyl)-2-propenoic acid2-Propenoic acid, 3-(2-(trifluoromethyl)phenyl)-, (2E)-(2E)-3-[2-(Trifluoromethyl)phenyl]-2-propenoic acidRefChem:462559218-168-02062-25-198386-81-3(E)-3-(2-(trifluoromethyl)phenyl)acrylic acid

Database identifiers

CAS
2062-25-1、98386-81-3
PubChem CID
719625
DTXSID
DTXSID201031323
ChEBI
CHEBI:60703
UNII
79PJG9RJG3
EC Number
218-168-0
Nikkaji
J236.227I、J308.038B

Properties

Computed structural properties

XLogP
2.8
Topological polar surface area
37.3 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
5
Rotatable bonds
2
Heavy atoms
15

Physicochemical properties

Melting point
199 · 199
Boiling point
276.9 · 276.9±35.0 °C(Predicted)
Density
1.363 · 1.363±0.06 g/cm3(Predicted)
storage temp.
Sealed in dry,Room Temperature
form
powder to crystal
pka
4.22 · 4.22±0.10(Predicted)

Safety & regulation

GHS classification

GHS Classification · 4 items

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 44 reports by companies from 4 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

hs_code
2916399090
risk_code
36/37/38
Signal word
Warning
Symbol(GHS)
GHS07
hazard_code
Xi
hazard_note
Irritant

Chemistry & industry

Upstream & downstream products

Suppliers32 total

上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
Allfluoro Pharmaceutical Company Limited+86-400-0216110 +86-15958047586 · [email protected]
Additional notes · 1 item

DefinitionChEBI: (E)-2-(trifluoromethyl)cinnamic acid is a member of the class of (trifluoromethyl)benzenes consisting of trans-cinnamic acid having a trifluoromethyl substituent at the ortho-position. It is a member of cinnamic acids and a member of (trifluoromethyl)benzenes. It is functionally related to a trans-cinnamic acid.

Related reactions

12 records
New reaction record

Compound notes

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