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[ CAS No. 27684-84-0 ] {[proInfo.proName]}

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Chemical Structure| 27684-84-0
Chemical Structure| 27684-84-0
Structure of 27684-84-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 27684-84-0 ]

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Product Details of [ 27684-84-0 ]

CAS No. :27684-84-0 MDL No. :MFCD03095027
Formula : C6H4BrNO3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :DTWHNSNSUBKGTC-UHFFFAOYSA-N
M.W : 218.01 Pubchem ID :13970496
Synonyms :

Calculated chemistry of [ 27684-84-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.99
TPSA : 66.05 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.08
Log Po/w (XLOGP3) : 2.1
Log Po/w (WLOGP) : 2.06
Log Po/w (MLOGP) : 1.05
Log Po/w (SILICOS-IT) : -0.1
Consensus Log Po/w : 1.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.85
Solubility : 0.306 mg/ml ; 0.00141 mol/l
Class : Soluble
Log S (Ali) : -3.12
Solubility : 0.166 mg/ml ; 0.000763 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.06
Solubility : 1.89 mg/ml ; 0.00867 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.92

Safety of [ 27684-84-0 ]

Signal Word:Danger Class:9
Precautionary Statements:P261-P264-P270-P272-P273-P280-P301+P312+P330-P302+P352-P305+P351+P338+P310-P333+P313-P391-P501 UN#:3077
Hazard Statements:H302-H315-H317-H318-H410 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 27684-84-0 ]

* 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.

  • Downstream synthetic route of [ 27684-84-0 ]

[ 27684-84-0 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 591-20-8 ]
  • [ 27684-84-0 ]
  • [ 5470-65-5 ]
YieldReaction ConditionsOperation in experiment
20%; 31% With sodium nitrate; sulfuric acid; In water; at 20℃; for 2h; 3-Bromophenol (32.9 g, 0.19 mol) was added slowly to a cold (10° C.) solution of sodium nitrate (29.0 g, 0.34 mol) in conc. sulfuric acid; (40.0 g) and water (70.0 mL) and the resulting mixture was allowed to stir at room temperature for 2 h. Water (200 mL) was added and the resulting mixture was extracted with diethyl ether and the extract was dried (MgSO4), filtered and concentrated. The residue was purified by flash chromatography (silica gel, 10percent ethyl acetate/hexanes) to afford first the title compound (8.1 g, 20percent), mp 40-42° C., then the undesired isomer, 3-bromo-4-nitrophenol, as a yellow solid (12.7 g, 31percent). mp 125-127° C.
10%; 18% With nitric acid; In acetic acid; at 0 - 20℃; for 1.08333h; 3-bromo-4-nitrophenol and 3-bromo-6-nitrophenol. 3.8 ml of fuming nitric acid (89 mmole) in 12 ml glacial acetic acid was added over 35 minutes to a solution of 15.2 grams (87.9 mmole) of 3- bromophenol in 60 ml of glacial acetic acid in a flask with a surrounding ice bath. The reaction was stirred at room temperature for an additional 30 minutes and the reaction was then poured on ice. This was then concentrated in vacuo. Medium pressure chromatography on silica gel (1: 2 ethyl acetate: hexanes as eluent) allowed separation of products 3-bromo-4-nitrophenol (3.47 grams, 15.9 mmole, 18percent yield); m. p. 130-131C following recrystallization from ether/hexanes (reported m. p. 130- 131C (Wright, C et al., 1987) and 131 C (Hodgson, HH et al., 1926);'H NMR (DMSO-d6,500 MHz) 8 7.99 (d, 1H, J= 9 Hz), 7.18 (d, 1H, J= 3 Hz), 6.91 (dd, 1H, J= 9,3 Hz, ); and 3-bromo-6-nitrophenol (1.94 grams, 8.90 mmole, 10percent yield, following recrystallization from ether/hexanes); m. p. 41.5-42. 5C (reported m. p. 42-45 C (Hanzlik, RP et al., 1990) and 42 C (Hodson et al.,) ;'H NMR (CDCl3, 500 MHz) 8 10.60 (s, 1H), 7.95 (d, 1H, J= 9 Hz), 7.35 (d, 1H, J= 2 Hz), 7.11 (dd, 1H, J= 9,2 Hz, ) ; 13C NMR (CDCl3 ; assignments aided by HMQC) 8 122.9 (C-2), 123.8 (C-4), 126.0 (C-5), 132.2 (C-3), 132.7 (C-6), 155.2 (C-1) ; IR (KBr) 3450 (broad), 1612,1578, 1527,1475, 1311, 1235, 1186, 900 cm'').
  • 2
  • [ 591-20-8 ]
  • [ 7664-93-9 ]
  • sodium nitrate [ No CAS ]
  • [ 27684-84-0 ]
  • [ 5470-65-5 ]
  • 3
  • nitrate 3-bromo-aniline [ No CAS ]
  • [ 27684-84-0 ]
  • [ 5470-65-5 ]
  • 4
  • [ 27684-84-0 ]
  • [ 1361110-64-6 ]
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