Trichloro(6-phenylhexyl)silane

C₁₂H₁₇Cl₃SiCAS 18035-33-1295.70 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₂H₁₇Cl₃Si
Molar mass: 295.70 g/mol
Exact mass: 294.0165 Da
logP: 5.44Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 7

Hazards

Danger

H290 May be corrosive to metals100% of notifiers
H314 Causes severe skin burns and eye damage100% of notifiers
H318 Causes serious eye damage100% of notifiers

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

Precautionary statements

P234, P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P390, P405, P406, P501

Identifiers

CAS number

18035-33-1

SMILES

C1=CC=C(C=C1)CCCCCC[Si](Cl)(Cl)Cl

InChIKey

ODIAUNNUTSSHMI-UHFFFAOYSA-N

InChI

InChI=1S/C12H17Cl3Si/c13-16(14,15)11-7-2-1-4-8-12-9-5-3-6-10-12/h3,5-6,9-10H,1-2,4,7-8,11H2

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.30 (m, J = 7.7 Hz, 2H), 7.22 (m, J = 7.7, 1.6 Hz, 2H), 7.19 (m, J = 7.7, 1.6 Hz, 1H), 2.63 (t, J = 7.0 Hz, 2H), 1.62 (quint, J = 7.0 Hz, 2H), 1.27 (m, J = 7.0 Hz, 2H), 1.27 (m, J = 7.0 Hz, 2H), 1.22 (m, J = 7.0 Hz, 2H), 0.50 (t, J = 7.0 Hz, 2H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 144.1, 128.3, 127.8, 125.6, 36.1, 32.4, 31.5, 29.6, 25.1, 16.3.

[M + H]+

[M + H]+ Calcd for C12H18Cl3Si 295.0238

[M + Na]+

[M + Na]+ Calcd for C12H17Cl3NaSi 317.0057

[M − H]−

[M − H]− Calcd for C12H16Cl3Si 293.0092

Elemental analysis

Anal. Calcd for C12H17Cl3Si: C, 48.74; H, 5.80.

Weigh it out

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Names and synonyms

1 name

6-Phenylhexyltrichlorosilane

Work with Trichloro(6-phenylhexyl)silane

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-Phenylpropyltrichlorosilane13617-40-883 % similar [2-(Trichlorosilyl)ethyl]benzene940-41-071 % similar 1,1′-(1,6-Hexanediyl)bis[1,1,1-trichlorosilane]13083-94-855 % similar [(Trichlorosilyl)methyl]benzene770-10-554 % similar 1-Chloro-8-phenyloctane61440-32-252 % similar Chlorodimethyl(3-phenylpropyl)silane17146-09-750 % similar 1-Chloro-4-phenylbutane4830-93-748 % similar 1,3-Diphenylpropane1081-75-048 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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