Home Cart 0 Sign in  
X

[ CAS No. 766-47-2 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
HazMat Fee +

There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
3d Animation Molecule Structure of 766-47-2
Chemical Structure| 766-47-2
Chemical Structure| 766-47-2
Structure of 766-47-2 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 766-47-2 ]

Related Doc. of [ 766-47-2 ]

Alternatived Products of [ 766-47-2 ]

Product Details of [ 766-47-2 ]

CAS No. :766-47-2 MDL No. :MFCD03427202
Formula : C9H8 Boiling Point : -
Linear Structure Formula :- InChI Key :MYBSUWNEMXUTAX-UHFFFAOYSA-N
M.W : 116.16 Pubchem ID :136598
Synonyms :

Calculated chemistry of [ 766-47-2 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.11
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.34
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.21
Log Po/w (XLOGP3) : 2.53
Log Po/w (WLOGP) : 2.06
Log Po/w (MLOGP) : 4.08
Log Po/w (SILICOS-IT) : 2.96
Consensus Log Po/w : 2.77

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.65
Solubility : 0.262 mg/ml ; 0.00225 mol/l
Class : Soluble
Log S (Ali) : -2.18
Solubility : 0.774 mg/ml ; 0.00666 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.81
Solubility : 0.179 mg/ml ; 0.00154 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.4

Safety of [ 766-47-2 ]

Signal Word:Danger Class:3
Precautionary Statements:P261-P305+P351+P338 UN#:3295
Hazard Statements:H225-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 766-47-2 ]

* 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 [ 766-47-2 ]
  • Downstream synthetic route of [ 766-47-2 ]

[ 766-47-2 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 593-53-3 ]
  • [ 536-74-3 ]
  • [ 673-32-5 ]
  • [ 766-47-2 ]
  • [ 766-82-5 ]
  • [ 766-97-2 ]
Reference: [1] Journal of the American Chemical Society, 1989, vol. 111, # 16, p. 6008 - 6014
  • 2
  • [ 67-56-1 ]
  • [ 593-53-3 ]
  • [ 536-74-3 ]
  • [ 673-32-5 ]
  • [ 766-47-2 ]
  • [ 766-82-5 ]
  • [ 577-16-2 ]
  • [ 766-97-2 ]
Reference: [1] Journal of the American Chemical Society, 1989, vol. 111, # 16, p. 6008 - 6014
  • 3
  • [ 460-12-8 ]
  • [ 108-88-3 ]
  • [ 766-47-2 ]
  • [ 766-82-5 ]
  • [ 766-97-2 ]
Reference: [1] Journal of Physical Chemistry A, 2000, vol. 104, # 45, p. 10312 - 10320
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 766-47-2 ]

Aryls

Chemical Structure| 182863-41-8

[ 182863-41-8 ]

1,3,5-Triethynyl-2,4,6-trimethylbenzene

Similarity: 1.00

Chemical Structure| 351002-92-1

[ 351002-92-1 ]

1-Ethynyl-2,4,5-trimethylbenzene

Similarity: 1.00

Chemical Structure| 74331-70-7

[ 74331-70-7 ]

2-Ethynyl-1,4-dimethylbenzene

Similarity: 1.00

Chemical Structure| 16017-30-4

[ 16017-30-4 ]

1-Ethynyl-2,4-dimethylbenzene

Similarity: 1.00

Chemical Structure| 182863-41-8

[ 182863-41-8 ]

1,3,5-Triethynyl-2,4,6-trimethylbenzene

Similarity: 1.00

Alkynes

Chemical Structure| 182863-41-8

[ 182863-41-8 ]

1,3,5-Triethynyl-2,4,6-trimethylbenzene

Similarity: 1.00

Chemical Structure| 351002-92-1

[ 351002-92-1 ]

1-Ethynyl-2,4,5-trimethylbenzene

Similarity: 1.00

Chemical Structure| 74331-70-7

[ 74331-70-7 ]

2-Ethynyl-1,4-dimethylbenzene

Similarity: 1.00

Chemical Structure| 16017-30-4

[ 16017-30-4 ]

1-Ethynyl-2,4-dimethylbenzene

Similarity: 1.00

Chemical Structure| 182863-41-8

[ 182863-41-8 ]

1,3,5-Triethynyl-2,4,6-trimethylbenzene

Similarity: 1.00