Basic information
- Standard SMILES
COC(=O)c1ccc(C(F)(F)F)cc1- InChIKey
VAZWXPJOOFSNLB-UHFFFAOYSA-N- Molecular formula
- C9H7F3O2
- Average molar mass
- 204.15 g/mol
- Monoisotopic mass
- 204.03981412
Names & identifiers
- Preferred name
- Methyl 4-(trifluoromethyl)benzoate
- IUPAC
- methyl 4-(trifluoromethyl)benzoate
- English name
- Methyl 4-trifluoromethylbenzoate
- Molecular formula
- C9H7F3O2
- Molecular weight
- 204.15
Names & synonyms
Methyl 4-(trifluoromethyl)benzoate2967-66-0DTXSID60334353RefChem:816093DTXCID70285443627-634-6Methyl 4-trifluoromethylbenzoateBenzoic acid, 4-(trifluoromethyl)-, methyl estermethyl-4-(trifluoromethyl)benzoateMFCD000423244-(Trifluoromethyl)benzoic Acid Methyl EsterSCHEMBL385370
Show more names
RARECHEM AL BF 0111Methyl 4-trifluorome4-Trifluoromethylbenzoate methylMethyl 4-(Trifluoromethyl)BenoateMETHYL P-(TRIFLUOROMETHYL)BENZOATEMethyl-4-(trifluoroMethyl)benzonateMethyl4-(trifluoromethyl)benzoate98%Methyl4-(Trifluoromethyl)benzoate>n-Methyl-4-(Trifluoromethyl) Benzoate
4-trifluoromethyl-benzoic acid methyl estermethyl p-trifluoromethylbenzoateMethyl alpha,alpha,alpha-Trifluoro-p-toluateMethyl-4-trifluoromethylbenzoate3-CF3-C6H4-COOCH3AKOS005259455PS-8144EN300-28647
Database identifiers
- CAS
2967-66-0- PubChem CID
- 520447
- DTXSID
DTXSID60334353- ChEMBL
CHEMBL4637256- UNII
- 7N7Z9DHH5P
- EC Number
- 627-634-6
- Nikkaji
- J356.904G
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 205
Experimental & physicochemical properties
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Physicochemical properties
- Melting point
- 13 · 13-14 °C (lit.)
- Boiling point
- 94 · 94-95 °C/21 mmHg (lit.)
- Density
- 1.268 g/mL · 1.268 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.451(lit.)
- Flash point
- 180 °F · 180 °F
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Liquid
- Specific Gravity
- 1.268 · 1.268
- color
- Clear colorless to very pale yellow
- BRN
- 1963288 · 1963288
- InChI
- InChI=1S/C9H7F3O2/c1-14-8(13)6-2-4-7(5-3-6)9(10,11)12/h2-5H,1H3
- InChIKey
- VAZWXPJOOFSNLB-UHFFFAOYSA-N
- SMILES
- C(OC)(=O)C1=CC=C(C(F)(F)F)C=C1
- CAS DataBase Reference
- 2967 · 2967-66-0(CAS DataBase Reference)
- NIST Chemistry Reference
- 3 · 3-CF3-C6H4-COOCH3(2967-66-0)
- 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
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-37/39
- WGK Germany
- 3 · 3
- HazardClass
- IRRITANT
- HS Code
- 29163990 · 29163990
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
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)
Aggregated GHS information provided per 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- hs_code
- 29163990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- hazard_class
- IRRITANT
- Storage Class
- 10 - Combustible liquids
- 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
UsesMethyl 4-(trifluoromethyl)benzoate is an ester. The reduction of methyl (4-trifluoromethyl)benzoate catalyzed by MoO2Cl2 was reported.
General DescriptionMethyl 4-(trifluoromethyl)benzoate is an ester. The reduction of methyl (4-trifluoromethyl)benzoate catalyzed by MoO2Cl2 was reported.
Upstream & downstream products
Downstream products
Suppliers50 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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Related reactions
4 records
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