3-(2-(Trifluoromethyl)phenyl)-2-propenoic acid

HCID 74939

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Basic information

CAS: 2062-25-1
Standard SMILES: O=C(O)C=Cc1ccccc1C(F)(F)F
InChIKey: AMVYAIXPAGBXOM-UHFFFAOYSA-N
Molecular formula: C10H7F3O2
Average molar mass: 216.16 g/mol
Monoisotopic mass: 216.03981412

Names & identifiers

Preferred name: 3-(2-(Trifluoromethyl)phenyl)-2-propenoic acid
IUPAC: 3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid
English name: 2-(Trifluoromethyl)cinnamic acid
Molecular formula: C10H7F3O2
Molecular weight: 216.16

Names & synonyms

3-[2-(Trifluoromethyl)phenyl]-2-propenoic acid3-(2-(Trifluoromethyl)phenyl)-2-propenoic acidRefChem:4905743-[2-(trifluoromethyl)phenyl]prop-2-enoic acid(E)-2-(Trifluoromethyl)Cinnamic Acid3-[2-(trifluoromethyl)phenyl]acrylic acidMFCD000043813-(2-(trifluoromethyl)phenyl)acrylic acidtrans-2-(Trifluoromethyl)cinnamic acidSCHEMBL82267SCHEMBL1510319SCHEMBL29365331

Show more names

TIMTEC-BB SBB000554RARECHEM AL BK 0046TrifluoroMethyl)cinnaMic ac2-(Trifluoromethyl)ciamic acid2-(Trifluoromethyl)cinmic acid2-(Trifluoromethyl)Cinamic Acid2-(Trifluromethyl)cinnamic Acid(E)-2-(trifluoromethyl)cinnamicaci2-(Trifluoromethyl)cinnamic acid,99%2-(Trifluoromethyl)-trans-cinnamic acid

DTXSID908709312-(Trifluoromethyl) cinnamic acid(2E)-3-[2-(Trifluoromethyl)phenyl]prop-2-enoic acid, (E)-3-[2-(Trifluoromethyl)phenyl]acrylic acidortho-(trifluoromethyl)cinnamic acidAKOS025243199SY0496343-(2-trifluoromethyl-phenyl)-acrylic acidDB-045309

Database identifiers

CAS: 2062-25-1
PubChem CID: 74939
DTXSID: DTXSID90870931

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 258

Physicochemical properties

Melting point: 205 · 205-207 °C(lit.)
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: solid
pka: 4.22 · 4.22±0.10(Predicted)
BRN: 2617007 · 2617007
InChI: 1S/C10H7F3O2/c11-10(12,13)8-4-2-1-3-7(8)5-6-9(14)15/h1-6H,(H,14,15)/b6-5+
InChIKey: AMVYAIXPAGBXOM-AATRIKPKSA-N
SMILES: OC(=O)\C=C\c1ccccc1C(F)(F)F
CAS DataBase Reference: 2062 · 2062-25-1(CAS DataBase Reference)
FDA UNII: 79 PJG9RJG3 · 79PJG9RJG3
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37/39
WGK Germany: 3 · 3
HS Code: 2916.39 · 2916.39.7900
HazardClass: IRRITANT
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 2916.39.7900
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

UsesIonization constant and UV-spectra of 2-(trifluoromethyl)cinnamic acid has been studied.

General DescriptionIonization constant and UV-spectra of 2-(trifluoromethyl)cinnamic acid has been studied.

Suppliers102 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]

成都超九八生物科技有限公司13348960310 13348960310 · [email protected]

怀化宝华生物科技有限公司0519-82698292 · [email protected]

Additional notes

DefinitionChEBI: A member of the class of (trifluoromethyl)benzenes consisting of trans-cinnamic acid having a trifluoromethyl substituent at the ortho-position.