3-Phenylpropyltrichlorosilane

C₉H₁₁Cl₃SiCAS 13617-40-8253.62 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₉H₁₁Cl₃Si
Molar mass: 253.62 g/mol
Exact mass: 251.9696 Da
logP: 4.27Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 4

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

13617-40-8

SMILES

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

InChIKey

QJOHXSVBLYVERP-UHFFFAOYSA-N

InChI

InChI=1S/C9H11Cl3Si/c10-13(11,12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2

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), 1.57 (quint, 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, 37.3, 27.2, 15.9.

[M + H]+

[M + H]+ Calcd for C9H12Cl3Si 252.9768

[M + Na]+

[M + Na]+ Calcd for C9H11Cl3NaSi 274.9588

[M − H]−

[M − H]− Calcd for C9H10Cl3Si 250.9623

Elemental analysis

Anal. Calcd for C9H11Cl3Si: C, 42.62; H, 4.37.

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 name

Trichloro(3-phenylpropyl)silane

Work with 3-Phenylpropyltrichlorosilane

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

Trichloro(6-phenylhexyl)silane18035-33-183 % similar [2-(Trichlorosilyl)ethyl]benzene940-41-077 % similar Chlorodimethyl(3-phenylpropyl)silane17146-09-759 % similar [(Trichlorosilyl)methyl]benzene770-10-558 % similar 1,3-Diphenylpropane1081-75-052 % similar 1-Chloro-3-phenylpropane104-52-948 % similar Bibenzyl103-29-748 % similar 1-Chloro-4-phenylbutane4830-93-746 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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