3,4,5-Trifluorocinnamic acid

HCID 5708779

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 152152-19-7
Standard SMILES: O=C(O)/C=C/c1cc(F)c(F)c(F)c1
InChIKey: PHIWFMZBVZFEQJ-OWOJBTEDSA-N
Molecular formula: C9H5F3O2
Average molar mass: 202.13 g/mol
Monoisotopic mass: 202.02416388

Names & identifiers

Preferred name: 3,4,5-Trifluorocinnamic acid
IUPAC: (E)-3-(3,4,5-trifluorophenyl)prop-2-enoic acid
English name: 3,4,5-Trifluorocinnamic acid
Molecular formula: C9H5F3O2
Molecular weight: 202.13

Names & synonyms

3,4,5-Trifluorocinnamic acidRefChem:485711622-517-6331245-88-6(2E)-3-(3,4,5-trifluorophenyl)prop-2-enoic acid(E)-3-(3,4,5-trifluorophenyl)prop-2-enoic acid(E)-3-(3,4,5-trifluorophenyl)acrylic acidTRANS-3,4,5-TRIFLUOROCINNAMIC ACIDSCHEMBL584606PHIWFMZBVZFEQJ-OWOJBTEDSA-NSTR05002SBB068773

Show more names

RARECHEM BK HW 00563,4,5-TRIFLUOROCINNA3,4,5-TRIFLUOROCINNAMIC3,4,5-Trifluorociamic acid3,4,5-Trifluorocinnamicacid98%3,4,5-Trifluorocinnamic acid, 97+%3-(3,4,5-Trifluorophenyl)acrylicacid3,4,5-TRIFLUOROCINNAMIC ACID USP/EP/BP

AKOS005255167AKOS025310001AC-9775CS-W015521LS-13573DB-266989ST50827428EN300-137065

Database identifiers

CAS: 152152-19-7
PubChem CID: 5708779
EC Number: 622-517-6

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 230

Physicochemical properties

Melting point: 195 · 195-199 °C (lit.)
Boiling point: 273.8 · 273.8±35.0 °C(Predicted)
Density: 1.468 · 1.468±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: 4.13 · 4.13±0.10(Predicted)
form: powder
color: Light creamy lemon
InChI: 1S/C9H5F3O2/c10-6-3-5(1-2-8(13)14)4-7(11)9(6)12/h1-4H,(H,13,14)/b2-1+
InChIKey: PHIWFMZBVZFEQJ-OWOJBTEDSA-N
SMILES: OC(=O)\C=C\c1cc(F)c(F)c(F)c1
CAS DataBase Reference: 152152 · 152152-19-7(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 280 a-P304+P340-P405-P501a-P261-P305+P351+P338 · P280a-P304+P340-P405-P501a-P261-P305+P351+P338
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29163990 · 29163990
Storage Class: 13 · 13 - Non Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.