CAS 168833-80-5 3-(Trifluoromethoxy)cinnamic Acid (HCID 735840)

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Basic information

CAS: 168833-80-5
Standard SMILES: O=C(O)/C=C/c1cccc(OC(F)(F)F)c1
InChIKey: CLKZZEYGXRWYNI-SNAWJCMRSA-N
Molecular formula: C10H7F3O3
Average molar mass: 232.16 g/mol

Names & identifiers

Preferred name: 3-(Trifluoromethoxy)cinnamic Acid
IUPAC: (E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoic acid
English name: 3-(Trifluoromethoxy)cinnamic acid
Molecular formula: C10H7F3O3
Molecular weight: 232.16

Names & synonyms

3-(Trifluoromethoxy)cinnamic acid168833-80-5RefChem:496301625-131-6175675-63-5(E)-3-(3-(trifluoromethoxy)phenyl)acrylic acid3-(3-(Trifluoromethoxy)phenyl)acrylic acidMFCD00066337(2E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoic acid2-Propenoic acid, 3-[3-(trifluoromethoxy)phenyl]-, (2E)-(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoic acid3-[3-(trifluoromethoxy)phenyl]prop-2-enoic Acid

Show more names

RARECHEM BK HW 02163-(TRIFLUOROMETHOXY)CINMIC ACID3-(Trifluoromethoxy)cinnamicacid96%3-(Trifluoromethoxy)cinnamic acid 96%3-(Trifluoromethoxy)cinnamic acid,99%3-(TRIFLUOROMETHOXY)CINNAMIC ACID 98+%TRANS-3-(TRIFLUOROMETHOXY)CINNAMIC ACID3-(TRIFLUOROMETHOXY)CINNAMIC ACID, 97%,&3-(3-Trifluoromethoxyphenyl)acrylic acid

(e)-3-(trifluoromethoxy)cinnamic acidSCHEMBL1052398SCHEMBL1510091SCHEMBL1510324SCHEMBL30507875TGA83380CK2540SBB062012

Database identifiers

CAS: 168833-80-5
PubChem CID: 735840
EC Number: 625-131-6
Nikkaji: J2.637.670J

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 3
Heavy atoms: 16
Formal charge: 0
Complexity: 273

Physicochemical properties

Melting point: 92 · 92-96 °C (lit.)
Boiling point: 286 ℃ · 286℃
Density: 1.403 · 1.403
Flash point: 127 ℃ · 127℃
storage temp.: Store at room temperature
solubility: very faint turbidity in Methanol
form: powder to crystal
pka: 4.27 · 4.27±0.10(Predicted)
color: White to Almost white
InChI: 1S/C10H7F3O3/c11-10(12,13)16-8-3-1-2-7(6-8)4-5-9(14)15/h1-6H,(H,14,15)/b5-4+
InChIKey: CLKZZEYGXRWYNI-SNAWJCMRSA-N
SMILES: [H]\C(=C(\[H])c1cccc(OC(F)(F)F)c1)C(O)=O
CAS DataBase Reference: 168833 · 168833-80-5(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 6 · GHS06

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (95.1%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 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 CategoriesAcute Tox. 3 (95.1%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
wgk: 3
ridadr: UN 2811 6.1/PG 3
hs_code: 29189900
risk_code: 25-36/37/38
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: T,Xi
safety_code: 26-36-45-26/37/39
hazard_class: IRRITANT
Storage Class: 6.1D - Non-combustible acute toxic Cat.3toxic hazardous materials or hazardous materials causing chronic effects
Hazard statements: H301-H315-H319-H335
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P280a-P301+P310a-P405-P501a-P261-P301+P310-P305+P351+P338

Chemistry & industry

Applications

Usestrans-3-(Trifluoromethoxy)cinnamic Acid (CAS# 168833-80-5) can be used to plate compounds that contain antioxidant. It can also be used to treat dysproliferative diseases.