CAS 454-89-7 3-(Trifluoromethyl)benzaldehyde (HCID 67990)

Names & identifiers

Preferred name: 3-(Trifluoromethyl)benzaldehyde
IUPAC: 3-(trifluoromethyl)benzaldehyde
English name: 3-(Trifluoromethyl)benzaldehyde
Molecular formula: C8H5F3O
Molecular weight: 174.12

Names & synonyms

3-(Trifluoromethyl)benzaldehyde454-89-7Benzaldehyde, 3-(trifluoromethyl)-alpha,alpha,alpha-Trifluoro-m-tolualdehydem-(trifluoromethyl)benzaldehydeEINECS 207-228-1AT7H4H5U3EDTXSID8022032m-Tolualdehyde, .alpha.,.alpha.,.alpha.-trifluoro-3-(TRIFLUOROMETHYL)PHENYLCARBOXALDEHYDERefChem:496367DTXCID902032

Show more names

MTF-BAD3-(three fluoroMethylCinacalcet Impurity 563-TRIFLUORMETHYLBENZALDEHYDEm-Trifuoromethylbenzaldehyde3-TRIFLUOROMETHYLBENZYLDEHYDEAlpha-Trifluoro-M-tolualdehydeA,A,A-TRIFLUORO-3-TOLUALDEHYDE

m-Tolualdehyde, alpha,alpha,alpha-trifluoro-3-Trifluoromethylbenzaldehydem-Trifluoromethylbenzaldehydea,a,a-trifluoro-m-tolualdehydeMFCD000033733-(trifluoromethyl)-benzaldehydeCinacalcet Impurity 513-Trifluoromethyl benzaldehyde

Database identifiers

CAS: 454-89-7
PubChem CID: 67990
DTXSID: DTXSID8022032
ChEMBL: CHEMBL4561632
UNII: AT7H4H5U3E
EC Number: 207-228-1
Nikkaji: J60.109H

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 164

Experimental & physicochemical properties

PFASPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physicochemical properties

Boiling point: 83 · 83-86 °C30 mm Hg(lit.)
Density: 1.301 g/mL · 1.301 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.465(lit.)
Flash point: 155 °F · 155 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Liquid
color: Clear colorless to very slightly orange
Specific Gravity: 1.301 · 1.301
Sensitive: Air Sensitive
BRN: 2327537 · 2327537
InChI: 1S/C8H5F3O/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-5H
InChIKey: NMTUHPSKJJYGML-UHFFFAOYSA-N
SMILES: [H]C(=O)c1cccc(c1)C(F)(F)F
CAS DataBase Reference: 454 · 454-89-7(CAS DataBase Reference)
FDA UNII: 7 H4H5U3E · AT7H4H5U3E
NIST Chemistry Reference: 3 · Benzaldehyde, 3-(trifluoromethyl)-(454-89-7)
EPA Substance Registry System: 3 · Benzaldehyde, 3-(trifluoromethyl)- (454-89-7)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07,GHS09
Signal word: Warning
Hazard statements: 315 · H315-H319-H335-H410
Precautionary statements: 261 · P261-P264-P271-P273-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
RIDADR: 3082 · UN3082 - class 9 - PG 3 - DOT NA1993 - Environmentally hazardous substances, liquid, n.o.s. HI: all (not BR)
WGK Germany: 3 · 3
F: 10 · 10-23
TSCA: TSCA listed
HazardClass: IRRITANT
HS Code: 29130000 · 29130000
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 1 Aquatic · Aquatic Acute 1Aquatic Chronic 2Eye Irrit. 2Skin Irrit. 2STOT SE 3
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 52 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 01-10-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/27070

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

F: 10-23
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
ridadr: UN3082 - class 9 - PG 3 - DOT NA1993 - Environmentally hazardous substances, liquid, n.o.s. HI: all (not BR)
hs_code: 29130000
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07,GHS09
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
Storage Class: 10 - Combustible liquids
target organs: Respiratory system
Hazard statements: H315-H319-H335-H410
REACH Registrations: Active
Hazard Classifications: Aquatic Acute 1Aquatic Chronic 2Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P273-P302+P352-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzaldehyde, 3-(trifluoromethyl)-: ACTIVE

Applications · 3 items

Uses3-(Trifluoromethyl)benzaldehyde is used as a reagent in the synthesis of 2,3-di- and 2,2,3-trisubstituted-3-methoxycarbonyl-γ-butyrolactones as potent antitumor agents. Also used as a reagent in the synthesis of novel chalcone derivatives as hypoxia-inducible factor (HIF)-1 inhibitors.

Uses3-(Trifluoromethyl)benzaldehyde is used as a reagent in the synthesis of 2,3-di- and 2,2,3-trisubstituted-3-methoxycarbonyl-╬│-butyrolactones as potent antitumor agents. Also used as a reagent in the synthesis of novel chalcone derivatives as hypoxia-inducible factor (HIF)-1 inhibitors.

General DescriptionAldol reaction of 3-(trifluoromethyl)benzaldehyde with hydroxyacetone in the aldolase antibody 38C2-ionic liquid system has been investigated.