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[ CAS No. 120-32-1 ] {[proInfo.proName]}

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Excepted Quantity USD 0.00
Limited Quantity USD 15-60
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3d Animation Molecule Structure of 120-32-1
Chemical Structure| 120-32-1
Chemical Structure| 120-32-1
Structure of 120-32-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 120-32-1 ]

CAS No. :120-32-1 MDL No. :MFCD00020140
Formula : C13H11ClO Boiling Point : -
Linear Structure Formula :- InChI Key :NCKMMSIFQUPKCK-UHFFFAOYSA-N
M.W :218.68 Pubchem ID :8425
Synonyms :

Calculated chemistry of [ 120-32-1 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.08
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 62.93
TPSA : 20.23 Ų

Pharmacokinetics

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

Lipophilicity

Log Po/w (iLOGP) : 2.35
Log Po/w (XLOGP3) : 3.99
Log Po/w (WLOGP) : 3.64
Log Po/w (MLOGP) : 3.88
Log Po/w (SILICOS-IT) : 4.02
Consensus Log Po/w : 3.57

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.17
Solubility : 0.0148 mg/ml ; 0.0000677 mol/l
Class : Moderately soluble
Log S (Ali) : -4.12
Solubility : 0.0167 mg/ml ; 0.0000765 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.37
Solubility : 0.000939 mg/ml ; 0.0000043 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.76

Safety of [ 120-32-1 ]

Signal Word:Danger Class:9
Precautionary Statements:P261-P273-P280-P305+P351+P338 UN#:3077
Hazard Statements:H302-H315-H318-H335-H410 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 120-32-1 ]

* 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 [ 120-32-1 ]
  • Downstream synthetic route of [ 120-32-1 ]

[ 120-32-1 ] Synthesis Path-Upstream   1~17

  • 1
  • [ 100-44-7 ]
  • [ 106-48-9 ]
  • [ 120-32-1 ]
Reference: [1] Journal of the American Chemical Society, 1932, vol. 54, p. 3315,3323
[2] Patent: US1967825, 1932, ,
[3] Patent: CH174211, 1933, ,
[4] Journal of the American Chemical Society, 1933, vol. 55, p. 4639,4640
[5] DRP/DRBP Org.Chem.,
  • 2
  • [ 100-39-0 ]
  • [ 106-48-9 ]
  • [ 120-32-1 ]
  • [ 40395-08-2 ]
YieldReaction ConditionsOperation in experiment
1.2% at 60℃; for 2 h; Inert atmosphere General procedure: In each case, o-, m- or p-chlorophenol(0.2 g, 1.56 mmol) was added to benzyl bromide (0.19 mL, 1.60 mmol, 1 equiv)under argon. ZnCl2(anhyd.) (0.045 g, 0.33 mmol, 0.2 equiv) was addedand the reaction stirred at 60°C for 2 hours after which heating was increasedto 90°C after which heating was halted and the reaction was allowed to cool toRT and the reaction was quenched with H2O (15 mL). The reactionmixture was extracted with ether (15 mL) that was then washed with 2 M HCl (15mL) and H2O (15 mL). The ether layer was extracted with KOH(aq)(0.1 M, 3 x 15 mL), the alkaline layer was washed with ether (20 mL) and theaqueous phase acidified with HCl (2 M). Finally, the aqueous phase wasextracted with ether (2 x 20 mL) that was dried with MgSO4 andpurified in each case using silica gel to yield the relevant mono- ordi-alkylated chlorophenol. From reaction with para-chlorophenol, 2-benzyl-4-chlorophenol (1, 0.002 g, 0.6percent yield) and 2,6-dibenzyl-4-chlorophenol (2, 0.006 g, 1.2percent yield) were isolated.2-Benzyl-4-chlorophenol (1): All spectroscopic data identical tonatural product.2,6-Dibenzyl-4-chlorophenol (2): white amorphous solid; HRESIMS:[M-H]- m/z obs: 307.0857,calcd for C20H17OCl: 307.8095 (Δ -3.8 mmu); 13CNMR (150 MHz, CDCl3): δC 150.9 (C-1), 138.9 (C-1”), 129.1(C-2), 129.0 (C-3”), 128.9 (C-3), 128.8 (C-2”), 126.9 (C-4”), 125.4 (C-4), 36.6(C-1’); 1H NMR (600 MHz, CDCl3): δH 7.31 (t,7.5 Hz, 4H, H-3”), 7.24 (t, 7.4 Hz, 2H, H-4”), 7.20 (d, 7.6 Hz, 4H, H-2”), 7.00(s, 2H, H-3), 4.60 (s, 1H, OH-1), 3.93 (s, 4H, H-1’).
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2016, vol. 26, # 13, p. 3086 - 3088
  • 3
  • [ 106-48-9 ]
  • [ 100-51-6 ]
  • [ 120-32-1 ]
Reference: [1] Synthetic Communications, 2008, vol. 38, # 15, p. 2684 - 2691
[2] Journal of the American Chemical Society, 1933, vol. 55, p. 4639,4640
  • 4
  • [ 100-44-7 ]
  • [ 1193-00-6 ]
  • [ 120-32-1 ]
  • [ 7700-27-8 ]
Reference: [1] Journal of the American Chemical Society, 1933, vol. 55, p. 4639,4640
[2] Journal of the American Chemical Society, 1932, vol. 54, p. 3315,3323
  • 5
  • [ 106-48-9 ]
  • [ 497949-70-9 ]
  • [ 120-32-1 ]
  • [ 7700-27-8 ]
Reference: [1] Organic Letters, 2003, vol. 5, # 2, p. 193 - 196
  • 6
  • [ 124-41-4 ]
  • [ 100-44-7 ]
  • [ 106-48-9 ]
  • [ 120-32-1 ]
  • [ 7700-27-8 ]
Reference: [1] Journal of the American Chemical Society, 1933, vol. 55, p. 4639,4640
  • 7
  • [ 538-86-3 ]
  • [ 106-48-9 ]
  • [ 120-32-1 ]
Reference: [1] DRP/DRBP Org.Chem.,
[2] Patent: DE734567, 1939, ,
  • 8
  • [ 103-50-4 ]
  • [ 106-48-9 ]
  • [ 120-32-1 ]
Reference: [1] DRP/DRBP Org.Chem.,
[2] Patent: DE734567, 1939, ,
  • 9
  • [ 100-39-0 ]
  • [ 106-48-9 ]
  • [ 1050575-40-0 ]
  • [ 120-32-1 ]
  • [ 7700-27-8 ]
Reference: [1] Tetrahedron Letters, 2008, vol. 49, # 34, p. 5039 - 5042
  • 10
  • [ 28994-41-4 ]
  • [ 120-32-1 ]
Reference: [1] DRP/DRBP Org.Chem.,
  • 11
  • [ 39489-74-2 ]
  • [ 120-32-1 ]
Reference: [1] DRP/DRBP Org.Chem.,
  • 12
  • [ 100-39-0 ]
  • [ 106-48-9 ]
  • [ 1050575-40-0 ]
  • [ 120-32-1 ]
Reference: [1] Tetrahedron Letters, 2008, vol. 49, # 34, p. 5039 - 5042
  • 13
  • [ 71-43-2 ]
  • [ 120-32-1 ]
Reference: [1] DRP/DRBP Org.Chem.,
  • 14
  • [ 85-19-8 ]
  • [ 120-32-1 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1979, vol. 27, # 6, p. 1490 - 1494
  • 15
  • [ 100-44-7 ]
  • [ 106-48-9 ]
  • [ 1193-00-6 ]
  • [ 120-32-1 ]
  • [ 7700-27-8 ]
Reference: [1] Journal of the American Chemical Society, 1933, vol. 55, p. 4639,4640
  • 16
  • [ 7446-70-0 ]
  • [ 71-43-2 ]
  • [ 120-32-1 ]
Reference: [1] DRP/DRBP Org.Chem.,
  • 17
  • [ 7700-27-8 ]
  • [ 120-32-1 ]
  • [ 101879-94-1 ]
  • [ 106-48-9 ]
  • [ 108-88-3 ]
Reference: [1] Journal of the Chemical Society, 1959, p. 1873,1875
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