Methyl 2-methyl-3-(trifluoromethyl)benzoate

HCID 17837619

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Basic information

CAS: 346603-63-2
Standard SMILES: COC(=O)c1cccc(C(F)(F)F)c1C
InChIKey: KFJGSNVBDYRBAD-UHFFFAOYSA-N
Molecular formula: C10H9F3O2
Average molar mass: 218.17 g/mol
Monoisotopic mass: 218.05546419

Names & identifiers

Preferred name: Methyl 2-methyl-3-(trifluoromethyl)benzoate
IUPAC: methyl 2-methyl-3-(trifluoromethyl)benzoate
English name: Methyl 2-Methyl-3-(trifluoroMethyl)benzoate
Molecular formula: C10H9F3O2
Molecular weight: 218.17

Names & synonyms

Methyl 2-methyl-3-(trifluoromethyl)benzoate346603-63-2DTXSID10591196RefChem:354382DTXCID20541960870-696-6MFCD14698066Methyl2-methyl-3-(trifluoromethyl)benzoateAKOS016013872GS-5436SY056954CS-0153517

Show more names

2-methyl-3-(trifluoromethyl)methyl benzoate2-Methyl-3-(trifluoromethyl)benzoic acid methyl esterBenzoic acid, 2-methyl-3-(trifluoromethyl)-, methyl ester

AMY6573FT-0758198A874909SCHEMBL7260682-methyl-3-trifluoromethyl-benzoic acid methyl esterDB-3347872-methyl-3-trifluoromethyl-benzoic acid methyl esF305100

Database identifiers

CAS: 346603-63-2
PubChem CID: 17837619
DTXSID: DTXSID10591196
EC Number: 870-696-6

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 237

Physicochemical properties

Boiling point: 220 ℃ · 220℃
Density: 1.231 · 1.231
Flash point: 68 ℃ · 68℃
storage temp.: 2 · 2-8°C
Appearance: Colorless to light yellow Liquid
InChI: InChI=1S/C10H9F3O2/c1-6-7(9(14)15-2)4-3-5-8(6)10(11,12)13/h3-5H,1-2H3
InChIKey: KFJGSNVBDYRBAD-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=CC(C(F)(F)F)=C1C
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H315-H335
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
HS Code: 9999999999 · 9999999999

Safety & regulation

GHS classification

GHS Classification · 4 items

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 2 reports by companies from 2 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

hs_code: 9999999999
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H319-H315-H335
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P