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[ CAS No. 18880-04-1 ] {[proInfo.proName]}

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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.

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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+
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3d Animation Molecule Structure of 18880-04-1
Chemical Structure| 18880-04-1
Chemical Structure| 18880-04-1
Structure of 18880-04-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 18880-04-1 ]

CAS No. :18880-04-1 MDL No. :MFCD00041363
Formula : C7H5BrCl2 Boiling Point : -
Linear Structure Formula :- InChI Key :XLWSBDFQAJXCQX-UHFFFAOYSA-N
M.W : 239.92 Pubchem ID :639726
Synonyms :

Calculated chemistry of [ 18880-04-1 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.3
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.49
Log Po/w (XLOGP3) : 4.18
Log Po/w (WLOGP) : 3.74
Log Po/w (MLOGP) : 4.25
Log Po/w (SILICOS-IT) : 4.11
Consensus Log Po/w : 3.75

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.34
Solubility : 0.011 mg/ml ; 0.0000458 mol/l
Class : Moderately soluble
Log S (Ali) : -3.89
Solubility : 0.031 mg/ml ; 0.000129 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.89
Solubility : 0.00307 mg/ml ; 0.0000128 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.83

Safety of [ 18880-04-1 ]

Signal Word:Danger Class:8,6.1
Precautionary Statements:P280-P305+P351+P338-P310 UN#:2922
Hazard Statements:H301-H314-H413 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 18880-04-1 ]

* 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 [ 18880-04-1 ]
  • Downstream synthetic route of [ 18880-04-1 ]

[ 18880-04-1 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 151-50-8 ]
  • [ 18880-04-1 ]
  • [ 3218-49-3 ]
Reference: [1] Journal of Organometallic Chemistry, 1996, vol. 507, # 1-2, p. 1 - 21
[2] Scientia Pharmaceutica, 2001, vol. 69, # 4, p. 329 - 350
[3] Patent: US2479295, 1946, ,
  • 2
  • [ 143-33-9 ]
  • [ 18880-04-1 ]
  • [ 3218-49-3 ]
Reference: [1] Il Farmaco; edizione scientifica, 1970, vol. 25, # 6, p. 409 - 421
  • 3
  • [ 95-75-0 ]
  • [ 18880-04-1 ]
YieldReaction ConditionsOperation in experiment
81% With sodium bromate; 2,2'-azobis(isobutyronitrile); sulfuric acid; sodium bromide; dibenzoyl peroxide In water; 1,2-dichloro-ethaneReflux 3,4-dichlorotoluene (6.4 g, 40 mmol),Sodium bromate (2.5 g, 16.7 mmol), sodium bromide (3.5 g, 33.6 mmol)1,2-dichloroethane (30 mL) was added to a reaction flask equipped with a stirred, reflux condenser, thermometer and tail gas absorber, heated to reflux and rapidly added to 1/3 of the total volume of the initiator solution (0.05 g AIBN, 0.05 g of BPO was dissolved in 10 mL of 1,2-dichloroethane), and sulfuric acid (2.5 g, 25.2 mmol of concentrated sulfuric acid diluted with 2.5 mL of water) was slowly added dropwise and the remaining initiator solution was subjected to gas chromatography,After the reaction was complete, the mixture was cooled to room temperature and saturated sodium bisulfite solution was added(10 mL), stirred to red to fade, allowed to stand, separated, and the aqueous phase was extracted twice with 1,2-dichloroethane (10 mL x 2)And washed with saturated sodium chloride solution, dried and concentrated. The crude product was purified by column chromatography (elution solvent as petroleum ether) to give 7.7 g of 3,4-dichlorobenzyl bromide in 81percent yield. The product was a colorless liquid;
Reference: [1] Patent: CN107098791, 2017, A, . Location in patent: Paragraph 0046-0048
[2] Tetrahedron, 1998, vol. 54, # 12, p. 2953 - 2966
[3] Chinese Chemical Letters, 2011, vol. 22, # 4, p. 382 - 384
[4] Il Farmaco; edizione scientifica, 1970, vol. 25, # 6, p. 409 - 421
[5] Phosphorus, Sulfur and Silicon and the Related Elements, 1990, vol. 53, # 1-4, p. 43 - 67
[6] Synlett, 2005, # 18, p. 2837 - 2842
[7] Patent: WO2007/27917, 2007, A2, . Location in patent: Page/Page column 28-29
  • 4
  • [ 95-75-0 ]
  • [ 18880-04-1 ]
Reference: [1] Journal of Organometallic Chemistry, 1996, vol. 507, # 1-2, p. 1 - 21
  • 5
  • [ 1805-32-9 ]
  • [ 18880-04-1 ]
Reference: [1] Scientia Pharmaceutica, 2001, vol. 69, # 4, p. 329 - 350
  • 6
  • [ 18414-58-9 ]
  • [ 18880-04-1 ]
  • [ 5807-30-7 ]
Reference: [1] Organic Letters, 2013, vol. 15, # 6, p. 1378 - 1381
  • 7
  • [ 18880-04-1 ]
  • [ 5807-30-7 ]
Reference: [1] Scientia Pharmaceutica, 2001, vol. 69, # 4, p. 329 - 350
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