4-[5-(3,5-Dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylbenzoic acid

C₁₈H₁₂Cl₂F₃NO₃CAS 864725-62-2418.19 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide Carboxylic acid Oxime

Properties

Molecular formula: C₁₈H₁₂Cl₂F₃NO₃
Molar mass: 418.19 g/mol
Exact mass: 417.0146 Da
logP: 5.58Crippen estimate
Polar surface area: 58.9 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 3

Hazards

H413 May cause long lasting harmful effects to aquatic life100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P273, P501

Identifiers

CAS number

864725-62-2

SMILES

CC1=C(C=CC(=C1)C2=NOC(C2)(C3=CC(=CC(=C3)Cl)Cl)C(F)(F)F)C(=O)O

InChIKey

KBWVSPGZOPXKRR-UHFFFAOYSA-N

InChI

InChI=1S/C18H12Cl2F3NO3/c1-9-4-10(2-3-14(9)16(25)26)15-8-17(27-24-15,18(21,22)23)11-5-12(19)7-13(20)6-11/h2-7H,8H2,1H3,(H,25,26)

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 11.50 (br s, 1H), 8.07 (d, J = 7.7 Hz, 1H), 7.42 (d, J = 1.6 Hz, 1H), 7.39 (dd, J = 7.7, 1.6 Hz, 1H), 7.35 (t, J = 1.6 Hz, 1H), 7.23 (d, J = 1.6 Hz, 2H), 3.51 (s, 2H), 2.35 (s, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 172.7, 156.0, 142.8 (q, J(C,F) = 3.8 Hz), 142.6, 139.3, 135.9, 130.5, 129.9, 127.9, 126.7, 125.5 (q, J(C,F) = 272.0 Hz), 125.1, 123.1, 105.1 (q, J(C,F) = 29.0 Hz), 48.1 (q, J(C,F) = 3.0 Hz), 19.8.

[M + H]+

[M + H]+ Calcd for C18H13Cl2F3NO3 418.0219

[M + Na]+

[M + Na]+ Calcd for C18H12Cl2F3NNaO3 440.0039

[M − H]−

[M − H]− Calcd for C18H11Cl2F3NO3 416.0074

Elemental analysis

Anal. Calcd for C18H12Cl2F3NO3: C, 51.70; H, 2.89; N, 3.35.