CAS 115029-23-7 2-Fluoro-5-(trifluoromethyl)benzoic acid (HCID 688292)

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Basic information

CAS: 115029-23-7
Standard SMILES: O=C(O)c1cc(C(F)(F)F)ccc1F
InChIKey: LIFKXWNFWIUMJT-UHFFFAOYSA-N
Molecular formula: C8H4F4O2
Average molar mass: 208.11 g/mol
Monoisotopic mass: 208.01474225

Names & identifiers

Preferred name: 2-Fluoro-5-(trifluoromethyl)benzoic acid
IUPAC: 2-fluoro-5-(trifluoromethyl)benzoic acid
English name: 2-Fluoro-5-(trifluoromethyl)benzoic acid
Molecular formula: C8H4F4O2
Molecular weight: 208.11

Names & synonyms

2-Fluoro-5-(trifluoromethyl)benzoic acid115029-23-7DTXSID70350862RefChem:87091DTXCID60301929626-965-32-fluoro-5-trifluoromethylbenzoic acidBenzoic acid, 2-fluoro-5-(trifluoromethyl)-2-Fluoro-5-(trifluoromethyl)benzoicacidMFCD000612923-carboxy,4-fluorobenzotrifluoride2-fluoro-5-trifluoromethyl-benzoic acid

Show more names

RARECHEM AL BO 06332-Fluoro-5-trifluoromethylbenzà,à,à,6-tetrafluoro-m-toluic acid2-fluoro-5-(trifluoromethyl)benzoic2-FLUORO-5-TRIFLUOROMETHYLBENZIOC ACID2-Fluoro-5-(trifluoromethyl)benzoicAcid>2-Fluoro-5-(trifluoromethyl)benzoicacid98%2-Fluoro-5-(trifluoromethyl)benzoic acid 98%

RH 00293SY031701F0620EN300-50859Maybridge1_006396alpha,alpha,alpha,6-Tetrafluoro-m-toluic AcidSCHEMBL43771orb3030939

Database identifiers

CAS: 115029-23-7

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 226

Physicochemical properties

Melting point: 100 · 100-103 °C (lit.)
Boiling point: 236 ℃ · 236℃
Density: 1.489 · 1.489
Flash point: 96 ℃ · 96℃
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform (Slightly), DMSO (Slightly), Ethyl Acetate (Slightly),
pka: 2.84 · 2.84±0.10(Predicted)
form: Solid
color: Off-White to Pale Beige
BRN: 5813056 · 5813056
InChI: InChI=1S/C8H4F4O2/c9-6-2-1-4(8(10,11)12)3-5(6)7(13)14/h1-3H,(H,13,14)
InChIKey: LIFKXWNFWIUMJT-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(C(F)(F)F)=CC=C1F
CAS DataBase Reference: 115029 · 115029-23-7(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22

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 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.