CAS 2557-13-3 Methyl 3-(trifluoromethyl)benzoate (HCID 520213)

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Basic information

CAS: 2557-13-3
Standard SMILES: COC(=O)c1cccc(C(F)(F)F)c1
InChIKey: QQHNNQCWKYFNAC-UHFFFAOYSA-N
Molecular formula: C9H7F3O2
Average molar mass: 204.15 g/mol
Monoisotopic mass: 204.03981412

Names & identifiers

Preferred name: Methyl 3-(trifluoromethyl)benzoate
IUPAC: methyl 3-(trifluoromethyl)benzoate
English name: Methyl 3-(trifluoromethyl)benzoate
Molecular formula: C9H7F3O2
Molecular weight: 204.15

Names & synonyms

Methyl 3-(trifluoromethyl)benzoate2557-13-3methyl m-trifluoromethylbenzoateBenzoic acid, 3-(trifluoromethyl)-, methyl esterMethyl, 3-trifluoromethylbenzoateX4KFZ8W2X23-trifluoromethylbenzoic acid methyl esterDTXSID10334282m-Toluic acid, alpha,alpha,alpha-trifluoro-, methyl esterM-TOLUIC ACID, .ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-, METHYL ESTERRefChem:815082DTXCID20285372

Show more names

TrifluoroMethyl benzoateTIMTEC-BB SBB007893RARECHEM AL BF 0072Methyl 3-(trifluoromM-CARBOMETHOXYBENZOTRIFLUORIDEMethyl3-(trifluoromethyl)benzene3-Trifluoromethylbenzoate methylMETHYL M-(TRIFLUOROMETHYL)BENZOATE

457-830-5607-745-6Methyl 3-trifluoromethylbenzoate3-carbomethoxybenzotrifluoridemethyl3-(trifluoromethyl)benzoate3-(Trifluoromethyl)benzoic Acid Methyl Estermethyl-3-(trifluoromethyl)benzoateMFCD00043543

Database identifiers

CAS: 2557-13-3
PubChem CID: 520213
DTXSID: DTXSID10334282
UNII: X4KFZ8W2X2
EC Number: 457-830-5、607-745-6
Nikkaji: J461.265E

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 213

Experimental & physicochemical properties

PFAS · 2 items

PFAS -> Suspected persistent, mobile, toxic (PMT) PFAS or PFAS-like compounds

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

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physicochemical properties

Boiling point: 93 · 93-95 °C20 mm Hg(lit.)
Density: 1.295 g/mL · 1.295 g/mL at 25 °C(lit.)
vapor pressure: 0.002 · 0.002-0.023Pa at 20-50℃
refractive index: 20 · n20/D 1.453(lit.)
Flash point: 105 °F · 105 °F
storage temp.: Sealed in dry,Room Temperature
form: clear liquid
color: Colorless to Almost colorless
Specific Gravity: 1.295 · 1.295
BRN: 1963428 · 1963428

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H226 (87.2%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.