5-(4-Chlorophenyl)-2-(trifluoromethyl)furan-3-carboxylic acid

HCID 2736644

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Basic information

CAS: 175276-60-5
Standard SMILES: O=C(O)c1cc(-c2ccc(Cl)cc2)oc1C(F)(F)F
InChIKey: BQUIEVOFWHVZAW-UHFFFAOYSA-N
Molecular formula: C12H6ClF3O3
Average molar mass: 290.62 g/mol
Monoisotopic mass: 289.99575639

Names & identifiers

Preferred name: 5-(4-Chlorophenyl)-2-(trifluoromethyl)furan-3-carboxylic acid
IUPAC: 5-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-carboxylic acid
English name: 5-(4-CHLOROPHENYL)-2-(TRIFLUOROMETHYL)FURAN-3-CARBOXYLIC ACID
Molecular formula: C12H6ClF3O3
Molecular weight: 290.62

Names & synonyms

175276-60-55-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-carboxylic acidDTXSID803715035-(4-chlorophenyl)-2-(trifluoromethyl)-3-furancarboxylic acidRefChem:530274DTXCID00322537672-010-95-(4-Chlorophenyl)-2-(Trifluoromethyl)-3-Furoic AcidC12H6ClF3O3MFCD00275555Maybridge1_008497BQUIEVOFWHVZAW-UHFFFAOYSA-N

Show more names

BUTTPARK 37\08-245-(4-Chlorophenyl)-2-(trifluoromethyl)-3-furoicacid97%5-(4-Chlorophenyl)-2-(trifluoromethyl)-3-furoic acid 97%5-(4-Chlorophenyl)-2-(Trifluoromethyl)Furan-3-Carboxylic3-Furancarboxylic acid, 5-(4-chlorophenyl)-2-(trifluoromethyl)-5-(4-Chlorophenyl)-2-(trifluoromethyl)furan-3-carboxylicacid97%5-(4-Chlorophenyl)-2-(trifluoromethyl)furan-3-carboxylic acid 97%

SCHEMBL2063655HMS565K05SBB064782AKOS015850276CCG-251607SB61181MS-22003CS-0268172

Database identifiers

CAS: 175276-60-5
PubChem CID: 2736644
DTXSID: DTXSID80371503
EC Number: 672-010-9

Properties

Computed structural properties

XLogP: 3.7
Topological polar surface area: 50.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 2
Heavy atoms: 19
Formal charge: 0
Complexity: 340

Physicochemical properties

Melting point: 188 · 188-190°C
Boiling point: 400.6 · 400.6±45.0 °C(Predicted)
Density: 1.486 · 1.486±0.06 g/cm3(Predicted)
pka: 2.85 · 2.85±0.26(Predicted)
form: solid
InChI: 1S/C12H6ClF3O3/c13-7-3-1-6(2-4-7)9-5-8(11(17)18)10(19-9)12(14,15)16/h1-5H,(H,17,18)
InChIKey: BQUIEVOFWHVZAW-UHFFFAOYSA-N
SMILES: OC(=O)c1cc(oc1C(F)(F)F)-c2ccc(Cl)cc2
CAS DataBase Reference: 175276 · 175276-60-5(CAS DataBase Reference)
UNSPSC Code: 12352106 · 12352106
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Hazard Codes: Xi,C,T
Risk Statements: 36 · 36/37/38-34-25
Safety Statements: 26 · 26-36/37/39-45-22
WGK Germany: 3 · WGK 3
Hazard Note: Irritant
HS Code: 2932190090 · 2932190090
Storage Class: 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: 3 Oral · Acute Tox. 3 Oral

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (33.3%)

Safety data

wgk: WGK 3
hs_code: 2932190090
risk_code: 36/37/38-34-25
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,C,T
hazard_note: Irritant
safety_code: 26-36/37/39-45-22
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard statements: H315-H319-H335
Hazard Classifications: Acute Tox. 3 Oral
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P