6-Fluoro-2-methylindan-1-one

C₁₀H₉FOCAS 37794-19-7164.18 g/mol

Open in Covalent MOL file

Aryl halide Ketone

Properties

Molecular formula: C₁₀H₉FO
Molar mass: 164.18 g/mol
Exact mass: 164.0637 Da
logP: 2.20Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 0

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

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

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

37794-19-7

SMILES

CC1Cc2ccc(F)cc2C1=O

InChIKey

BABIQLUCYVRCIX-UHFFFAOYSA-N

InChI

InChI=1S/C10H9FO/c1-6-4-7-2-3-8(11)5-9(7)10(6)12/h2-3,5-6H,4H2,1H3

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.66 (dd, J = 1.6 Hz, J(H,F) = 8.8 Hz, 1H), 7.36 (m, J = 7.7 Hz, J(H,F) = 5.5 Hz, 1H), 7.25 (m, J = 7.7, 1.6 Hz, J(H,F) = 8.8 Hz, 1H), 3.40 (d, J = 7.0 Hz, 2H), 2.72 (sext, J = 7.0 Hz, 1H), 1.21 (d, J = 7.0 Hz, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 211.0, 160.8 (d, J(C,F) = 245.0 Hz), 139.4 (d, J(C,F) = 3.2 Hz), 137.3 (d, J(C,F) = 8.0 Hz), 128.8 (d, J(C,F) = 8.0 Hz), 118.6 (d, J(C,F) = 21.0 Hz), 113.8 (d, J(C,F) = 21.0 Hz), 43.9, 38.4, 12.9.

[M + H]+

[M + H]+ Calcd for C10H10FO 165.0710

[M + Na]+

[M + Na]+ Calcd for C10H9FNaO 187.0530

[M − H]−

[M − H]− Calcd for C10H8FO 163.0565

Elemental analysis

Anal. Calcd for C10H9FO: C, 73.16; H, 5.53.