Ethyl 4-(trifluoromethyl)benzoate
Basic information
- CAS
583-02-8- Standard SMILES
CCOC(=O)c1ccc(C(F)(F)F)cc1- InChIKey
ZQDADDSPMCHZPX-UHFFFAOYSA-N- Molecular formula
- C10H9F3O2
- Average molar mass
- 218.17 g/mol
Names & identifiers
- Preferred name
- Ethyl 4-(trifluoromethyl)benzoate
- IUPAC
- ethyl 4-(trifluoromethyl)benzoate
- English name
- Ethyl 4-(trifluoromethyl)benzoate
- Molecular formula
- C10H9F3O2
- Molecular weight
- 218.17
Names & synonyms
Ethyl 4-(trifluoromethyl)benzoate583-02-8Benzoic acid, 4-(trifluoromethyl)-, ethyl esterRefChem:595279DTXCID101518281823-201-2DTXSID1010332574-(trifluoromethyl)benzoic acid ethyl esterMFCD000135634-trifluoromethylbenzoic acid ethyl esterSCHEMBL668192ethyl 4-trifluoromethylbenzoate
Show more names
RARECHEM AL BI 01114-TRIFLUOROMETHYLBENZOIC ACID ESTEREthyl4-(trifluoromethyl)benzoate97%Ethyl 4-(trifluoromethyl)benzoate 97%Ethyl 4-(trifluoromethyl)benzoate, 99%,
AKOS0089482714-Trifluoromethylbenzoic acid, ethyl esterCS-0042073?Benzoic acidEthyl-p-trifluoromethylbenzoateEthyl 4-trifluoromethyl benzoateethyl-4-trifluoromethyl benzoateSCHEMBL10980639
Database identifiers
- CAS
583-02-8- PubChem CID
- 521827
- EC Number
- 823-201-2
- Nikkaji
- J345.691I
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 217
Physicochemical properties
- Boiling point
- 90 °C · 90 °C
- Density
- 1.23 · 1.230±0.06 g/cm3(Predicted)
- refractive index
- 1.447 · 1.447
- Flash point
- 78 · 78-80°C/5mm
- storage temp.
- Sealed in dry,Room Temperature
- form
- clear liquid
- color
- Colorless to Almost colorless
- BRN
- 1968247 · 1968247
- CAS DataBase Reference
- 583 · 583-02-8(CAS DataBase Reference)
- EPA Substance Registry System
- 4 · Benzoic acid, 4-(trifluoromethyl)-, ethyl ester (583-02-8)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Danger
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264b-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362+P364-P403+P233-P501c
- Hazard Codes
- F
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- tsca
- TSCA listed
- rtecs
- LZ4958000
- hs_code
- 2916399090
- risk_code
- 36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS07
- hazard_code
- F
- hazard_note
- Flammable
- safety_code
- 26-36
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P264b-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362+P364-P403+P233-P501c
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 4-(trifluoromethyl)-, ethyl ester: ACTIVE
Related reactions
3 records
Compound notes
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