CAS 32890-94-1 2-Fluoro-6-(trifluoromethyl)benzoic acid (HCID 688123)

Substructure search Find similar structures

Basic information

CAS: 32890-94-1
Standard SMILES: O=C(O)c1c(F)cccc1C(F)(F)F
InChIKey: LNARMXLVVGHCRP-UHFFFAOYSA-N
Molecular formula: C8H4F4O2
Average molar mass: 208.11 g/mol
Monoisotopic mass: 208.01474201

Names & identifiers

Preferred name: 2-Fluoro-6-(trifluoromethyl)benzoic acid
IUPAC: 2-fluoro-6-(trifluoromethyl)benzoic acid
English name: 2-FLUORO-6-(TRIFLUOROMETHYL)BENZOIC ACID
Molecular formula: C8H4F4O2
Molecular weight: 208.11

Names & synonyms

2-Fluoro-6-(trifluoromethyl)benzoic acid32890-94-1DTXSID40350793RefChem:87114DTXCID80301860626-017-9LNARMXLVVGHCRP-UHFFFAOYSA-NMFCD00040981Benzoic acid, 2-fluoro-6-(trifluoromethyl)-6-fluoro-2-trifluoromethylbenzoic acidSCHEMBL503596alpha,alpha,alpha,6-Tetrafluoro-o-toluic Acid

Show more names

BUTTPARK 29\06-66RARECHEM AL BO 06266-Tetrafluoro-O-Toluic Acid8-Quinolinol cadmium complexà,à,à,6-tetrafluoro-o-toluic acid2-Fluoro-6-(Trifluoromethyl)Benzoic Ac2-Fluoro-6-(trifluoromethyl)benzoicacid98%

2-fluoro-6-trifluoromethylbenzoic acidAC-3990PS-80482-fluoro-6-trifluoromethyl-benzoic acidSY049349EN300-976696-fluoro-2-(trifluoromethyl)benzoic acidOTF-BOA-6F

Database identifiers

CAS: 32890-94-1
PubChem CID: 688123
DTXSID: DTXSID40350793

Properties

Computed structural properties

XLogP: 2.4
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: 85 · 85-87 °C (lit.)
Boiling point: 232 ℃ · 232℃
Density: 1.489 · 1.489
Flash point: 94 ℃ · 94℃
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: Crystalline Chunks
pka: 2.3 · 2.30±0.36(Predicted)
color: White to pale yellow
BRN: 2112882 · 2112882
InChI: InChI=1S/C8H4F4O2/c9-5-3-1-2-4(8(10,11)12)6(5)7(13)14/h1-3H,(H,13,14)
InChIKey: LNARMXLVVGHCRP-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=C(C(F)(F)F)C=CC=C1F
CAS DataBase Reference: 32890 · 32890-94-1(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.