Home Cart 0 Sign in  

[ CAS No. 775-12-2 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 775-12-2
Chemical Structure| 775-12-2
Structure of 775-12-2 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 775-12-2 ]

Related Doc. of [ 775-12-2 ]

Alternatived Products of [ 775-12-2 ]

Product Details of [ 775-12-2 ]

CAS No. :775-12-2 MDL No. :MFCD00003002
Formula : C12H12Si Boiling Point : -
Linear Structure Formula :- InChI Key :BPYFPNZHLXDIGA-UHFFFAOYSA-N
M.W : 184.31 Pubchem ID :6327659
Synonyms :

Calculated chemistry of [ 775-12-2 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 60.7
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.54
Log Po/w (XLOGP3) : 3.55
Log Po/w (WLOGP) : 0.81
Log Po/w (MLOGP) : 3.88
Log Po/w (SILICOS-IT) : 2.28
Consensus Log Po/w : 2.61

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.77
Solubility : 0.0313 mg/ml ; 0.00017 mol/l
Class : Soluble
Log S (Ali) : -3.24
Solubility : 0.107 mg/ml ; 0.000582 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.02
Solubility : 0.00177 mg/ml ; 0.00000959 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.55

Safety of [ 775-12-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H315 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 775-12-2 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 775-12-2 ]
  • Downstream synthetic route of [ 775-12-2 ]

[ 775-12-2 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 775-12-2 ]
  • [ 1631-83-0 ]
YieldReaction ConditionsOperation in experiment
92.6% With copper(l) iodide; copper dichloride In diethyl ether at 20℃; for 2 h; Inert atmosphere A mixture of 18.44g (0.1mol) of Ph2SiH2, 26.9g (0.2mol) of anhydrous CuCl2, 0.92g (0.0048mol) of anhydrous CuI, 80g of ceramic spheres and 40mL of diethyl ether was stirred with a mechanical stirrer at 400rpm at room temperature for 2h. The mixture was filtered, and the filtrate was concentrated. The residue was distilled under reduced pressure to give Ph2SiHCl (20.24g, 92.6percent) as a colorless liquid. Bp. 117°C (210pa): 1H NMR: δ 5.82 [s, 1H, SiH], 7.47–7.76 [m, 10H, Si(C6H5)]. 13C NMR: δ 128.36, 131.10, 131.85, 134.52 [m, 12C, Si(C6H5)]. 29Si NMR: δ−5.94 [s, 1Si, Ph2SiHCl].
92.6% With copper(l) iodide; copper dichloride In diethyl ether at 20℃; for 4 h; Inert atmosphere In three bottles, through nitrogen dehumidification. 18.44 g of diphenylsilane (Ph2SiH2), 26.9 g of copper chloride (CuCl2), 0.92 g of cuprous chloride (Cul) and 10 g of ceramic balls were added, and the reaction was stirred for 4 h at room temperature. The silane conversion was measured by 29 Si NMR. The air filter was separated and the solid by-products were washed. The filtrate was combined and distilled under reduced pressure to obtain 20.24 g of diphenylchlorosilane (Ph2SiHCl) with a yield of 92.6percent and a purity of 99.9percent.
Reference: [1] Journal of the Chemical Society - Perkin Transactions 1, 1998, # 3, p. 467 - 475
[2] Journal of Organometallic Chemistry, 2014, vol. 769, p. 29 - 33
[3] Patent: CN103880874, 2017, B, . Location in patent: Paragraph 0043; 0044
[4] Journal of the Chemical Society - Perkin Transactions 1, 1998, # 17, p. 2687 - 2700
[5] J. Gen. Chem. USSR (Engl. Transl.), 1971, vol. 41, p. 1083 - 1087[6] Zhurnal Obshchei Khimii, 1971, vol. 41, # 5, p. 1077 - 1081
[7] Journal of the Chemical Society [Section] A: Inorganic, Physical, Theoretical, 1970, p. 1641 - 1642
[8] Journal of Organometallic Chemistry, 2014, vol. 769, p. 29 - 33
[9] Angewandte Chemie - International Edition, 2017, vol. 56, # 17, p. 4744 - 4748[10] Angew. Chem., 2017, vol. 129, # 17, p. 4822 - 4826,5
  • 2
  • [ 80-10-4 ]
  • [ 775-12-2 ]
  • [ 1631-83-0 ]
Reference: [1] Chemistry Letters, 2016, vol. 45, # 12, p. 1434 - 1436
  • 3
  • [ 67-56-1 ]
  • [ 775-12-2 ]
  • [ 6843-66-9 ]
YieldReaction ConditionsOperation in experiment
99% With potassium hexamethylsilazane In neat liquid at 30℃; for 2 h; Schlenk technique; Inert atmosphere General procedure: Catalyzed CDC reactions were carried out using the following standard protocol. In the glove box, the chosen pre-catalyst (0.05 mmol) was loaded into a Schlenk tube, and subsequently the alcohol (n x 0.05 mmol, n equiv.) followed by silane (n' x 0 0.05 mmol, n' equiv.) were added. The reaction mixture was stirred at the desired temperature (30°C), which was controlled by an oil bath. After the required period, the reaction was quenched by adding CDCl3 to the mixture. Substrate conversion was monitored by examination of the 1H NMR spectrum of the reaction mixture and comparing relative intensities of resonance characteristics of the substrates and products.
Reference: [1] Australian Journal of Chemistry, 2017, vol. 70, # 6, p. 724 - 730
[2] Chemische Berichte, 1995, vol. 128, # 12, p. 1267 - 1270
[3] Journal of Organometallic Chemistry, 2004, vol. 689, # 20, p. 3258 - 3264
[4] ACS Catalysis, 2018, vol. 8, # 3, p. 2558 - 2566
[5] Chemistry Letters, 1973, p. 501 - 504
[6] Journal of Organometallic Chemistry, 1976, vol. 114, p. 135 - 144
[7] Advanced Synthesis and Catalysis, 2009, vol. 351, # 9, p. 1405 - 1411
[8] Chemistry - An Asian Journal, 2014, vol. 9, # 2, p. 612 - 619
[9] Angewandte Chemie - International Edition, 2014, vol. 53, # 46, p. 12581 - 12586[10] Angew. Chem., 2014, vol. 126, # 46, p. 12789 - 12794,6
[11] Chemical Communications, 2016, vol. 52, # 13, p. 2725 - 2728
[12] Chemistry - A European Journal, 2017, vol. 23, # 45, p. 10815 - 10821
  • 4
  • [ 124-38-9 ]
  • [ 775-12-2 ]
  • [ 6843-66-9 ]
Reference: [1] Patent: WO2016/38543, 2016, A1, . Location in patent: Paragraph 0182; 0188
  • 5
  • [ 67-56-1 ]
  • [ 775-12-2 ]
  • [ 40391-85-3 ]
  • [ 6843-66-9 ]
Reference: [1] Organometallics, 2010, vol. 29, # 7, p. 1680 - 1692
[2] Inorganic Chemistry, 2018, vol. 57, # 1, p. 374 - 391
  • 6
  • [ 106-37-6 ]
  • [ 775-12-2 ]
  • [ 18733-91-0 ]
Reference: [1] Polymer, 2018, vol. 150, p. 232 - 243
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 775-12-2 ]

Organosilicon

Chemical Structure| 4519-17-9

[ 4519-17-9 ]

1,4-Bis(dimethyl(vinyl)silyl)benzene

Similarity: 0.84

Chemical Structure| 2488-01-9

[ 2488-01-9 ]

1,4-Bis(dimethylsilyl)benzene

Similarity: 0.80

Chemical Structure| 13183-70-5

[ 13183-70-5 ]

1,4-Bis(trimethylsilyl)benzene

Similarity: 0.77

Chemical Structure| 17985-72-7

[ 17985-72-7 ]

1,2-Bis(dimethylsilyl)benzene

Similarity: 0.73

Chemical Structure| 185626-73-7

[ 185626-73-7 ]

(3-Bromophenyl)triphenylsilane

Similarity: 0.63