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[ CAS No. 766-96-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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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+
Chemical Structure| 766-96-1
Chemical Structure| 766-96-1
Structure of 766-96-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 766-96-1 ]

CAS No. :766-96-1 MDL No. :MFCD00168822
Formula : C8H5Br Boiling Point : -
Linear Structure Formula :- InChI Key :LTLVZQZDXQWLHU-UHFFFAOYSA-N
M.W : 181.03 Pubchem ID :136603
Synonyms :
1-Bromo-4-ethynylbenzene

Calculated chemistry of [ 766-96-1 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 42.08
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.4
Log Po/w (XLOGP3) : 3.3
Log Po/w (WLOGP) : 2.51
Log Po/w (MLOGP) : 3.59
Log Po/w (SILICOS-IT) : 3.15
Consensus Log Po/w : 2.99

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.53
Solubility : 0.0528 mg/ml ; 0.000292 mol/l
Class : Soluble
Log S (Ali) : -2.98
Solubility : 0.191 mg/ml ; 0.00106 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.33
Solubility : 0.0845 mg/ml ; 0.000467 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.54

Safety of [ 766-96-1 ]

Signal Word:Danger Class:9
Precautionary Statements:P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330 UN#:3077
Hazard Statements:H302-H319-H372-H410 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 766-96-1 ]

* 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 [ 766-96-1 ]
  • Downstream synthetic route of [ 766-96-1 ]

[ 766-96-1 ] Synthesis Path-Upstream   1~18

  • 1
  • [ 766-96-1 ]
  • [ 64-19-7 ]
  • [ 7716-86-1 ]
  • [ 4209-02-3 ]
  • [ 51556-09-3 ]
  • [ 99-90-1 ]
  • [ 84553-29-7 ]
  • [ 84553-24-2 ]
Reference: [1] Tetrahedron Letters, 1982, vol. 23, # 34, p. 3483 - 3486
  • 2
  • [ 766-96-1 ]
  • [ 64-19-7 ]
  • [ 7716-86-1 ]
  • [ 4209-02-3 ]
  • [ 99-90-1 ]
  • [ 84553-24-2 ]
Reference: [1] Journal of Chemical Research, Miniprint, 1983, # 9, p. 2127 - 2155
  • 3
  • [ 766-96-1 ]
  • [ 34108-77-5 ]
  • [ 7511-49-1 ]
Reference: [1] Journal of the American Chemical Society, 2006, vol. 128, # 47, p. 15094 - 15095
[2] Chemical Communications, 2006, # 19, p. 2066 - 2068
[3] Dalton Transactions, 2013, vol. 42, # 37, p. 13327 - 13330
  • 4
  • [ 766-96-1 ]
  • [ 7511-49-1 ]
Reference: [1] Arkivoc, 2013, vol. 2013, # 3, p. 49 - 60
[2] Journal of Organic Chemistry, 2011, vol. 76, # 20, p. 8472 - 8476
  • 5
  • [ 766-96-1 ]
  • [ 3032-92-6 ]
Reference: [1] European Journal of Organic Chemistry, 2016, vol. 2016, # 18, p. 3056 - 3059
  • 6
  • [ 766-96-1 ]
  • [ 10602-00-3 ]
Reference: [1] Journal of Organometallic Chemistry, 1986, vol. 311, p. C35 - C38
  • 7
  • [ 766-96-1 ]
  • [ 10602-04-7 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1987, p. 1573 - 1578
  • 8
  • [ 67-56-1 ]
  • [ 766-96-1 ]
  • [ 41841-16-1 ]
Reference: [1] Angewandte Chemie - International Edition, 2013, vol. 52, # 38, p. 10023 - 10026[2] Angew. Chem., 2013, vol. 125, # 38, p. 10207 - 10210,4
  • 9
  • [ 766-96-1 ]
  • [ 109-89-7 ]
  • [ 41876-70-4 ]
Reference: [1] Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation), 1975, vol. 24, p. 2697 - 2699[2] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1975, vol. 24, # 12, p. 2808 - 2811
  • 10
  • [ 766-96-1 ]
  • [ 27607-77-8 ]
  • [ 16116-78-2 ]
Reference: [1] Journal of Organic Chemistry, 2008, vol. 73, # 7, p. 2912 - 2915
  • 11
  • [ 766-96-1 ]
  • [ 81290-20-2 ]
  • [ 16116-78-2 ]
Reference: [1] RSC Advances, 2014, vol. 4, # 91, p. 49775 - 49779
  • 12
  • [ 766-96-1 ]
  • [ 16116-78-2 ]
Reference: [1] Patent: US4912097, 1990, A,
  • 13
  • [ 766-96-1 ]
  • [ 996-50-9 ]
  • [ 16116-78-2 ]
Reference: [1] Organic Letters, 2006, vol. 8, # 22, p. 5065 - 5068
  • 14
  • [ 75-77-4 ]
  • [ 766-96-1 ]
  • [ 16116-78-2 ]
Reference: [1] Journal of the Chemical Society [Section] C: Organic, 1967, p. 1364 - 1366
[2] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1974, p. 1216 - 1219
  • 15
  • [ 766-96-1 ]
  • [ 122-78-1 ]
  • [ 204530-94-9 ]
Reference: [1] Journal of Organic Chemistry, 2003, vol. 68, # 20, p. 7915 - 7917
[2] Science China Chemistry, 2013, vol. 56, # 7, p. 945 - 951
[3] Angewandte Chemie - International Edition, 2002, vol. 41, # 12, p. 2138 - 2141
  • 16
  • [ 766-96-1 ]
  • [ 1415237-87-4 ]
  • [ 204530-94-9 ]
Reference: [1] Journal of Organic Chemistry, 2017, vol. 82, # 5, p. 2724 - 2738
  • 17
  • [ 766-96-1 ]
  • [ 68-12-2 ]
  • [ 63697-96-1 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1987, p. 1573 - 1578
[2] Journal of Organometallic Chemistry, 1986, vol. 311, p. C35 - C38
  • 18
  • [ 766-96-1 ]
  • [ 61676-62-8 ]
  • [ 1034287-04-1 ]
Reference: [1] Journal of Polymer Science, Part A: Polymer Chemistry, 2011, vol. 49, # 15, p. 3355 - 3365
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