Home Cart 0 Sign in  
X

[ CAS No. 85070-48-0 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 85070-48-0
Chemical Structure| 85070-48-0
Chemical Structure| 85070-48-0
Structure of 85070-48-0 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 85070-48-0 ]

Related Doc. of [ 85070-48-0 ]

Alternatived Products of [ 85070-48-0 ]

Product Details of [ 85070-48-0 ]

CAS No. :85070-48-0 MDL No. :MFCD01631571
Formula : C7H4ClFO Boiling Point : -
Linear Structure Formula :- InChI Key :YAOZCMANASAVFN-UHFFFAOYSA-N
M.W : 158.56 Pubchem ID :736335
Synonyms :

Calculated chemistry of [ 85070-48-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.8
TPSA : 17.07 Ų

Pharmacokinetics

GI absorption : High
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) : -5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.68
Log Po/w (XLOGP3) : 2.11
Log Po/w (WLOGP) : 2.71
Log Po/w (MLOGP) : 2.48
Log Po/w (SILICOS-IT) : 3.04
Consensus Log Po/w : 2.4

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.53
Solubility : 0.468 mg/ml ; 0.00295 mol/l
Class : Soluble
Log S (Ali) : -2.1
Solubility : 1.26 mg/ml ; 0.00796 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.23
Solubility : 0.0938 mg/ml ; 0.000592 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.25

Safety of [ 85070-48-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 85070-48-0 ]

* 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.

  • Upstream synthesis route of [ 85070-48-0 ]
  • Downstream synthetic route of [ 85070-48-0 ]

[ 85070-48-0 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 85070-48-0 ]
  • [ 37435-12-4 ]
Reference: [1] Journal of Organic Chemistry, 2006, vol. 71, # 21, p. 8166 - 8172
[2] Journal of Organic Chemistry, 2006, vol. 71, # 21, p. 8166 - 8172
  • 2
  • [ 261723-30-2 ]
  • [ 85070-48-0 ]
YieldReaction ConditionsOperation in experiment
91% With sodium hypochlorite; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; sodium hydrogencarbonate In dichloromethane at 0 - 5℃; for 1 h; 1L four-necked flask, 36.3 g of sodium hydrogencarbonate, 500 g of dichloromethane, 0.5 g of ΤΕΜΡO, and the mixture was cooled to 0 to 5 ° C with stirring, 50 g of 2-fluoro-3-chlorobenzyl alcohol and 100 g of dichloromethane were added dropwise, and then add the sodium hypochlorite solution 230g, drop after the insulation reaction 1 h, sampling control, raw materials ≤ 1percent, stop the reaction, standing stratification, the oil layer of simple distillation of dichloromethane recovery, and then vacuum distillation that 2-fluoro-3-chlorobenzaldehyde 46.1 g, content 97.5percent, yield 91percent.
Reference: [1] Patent: CN104529729, 2016, B, . Location in patent: Paragraph 0087; 0088
  • 3
  • [ 79-46-9 ]
  • [ 85070-48-0 ]
Reference: [1] Patent: US2005/20645, 2005, A1,
[2] Patent: EP1405852, 2004, A1, . Location in patent: Page 188
  • 4
  • [ 6574-97-6 ]
  • [ 85070-48-0 ]
Reference: [1] Patent: CN104529729, 2016, B,
  • 5
  • [ 94087-40-8 ]
  • [ 85070-48-0 ]
Reference: [1] Patent: CN104529729, 2016, B,
  • 6
  • [ 85070-48-0 ]
  • [ 161957-55-7 ]
YieldReaction ConditionsOperation in experiment
97%
Stage #1: With sodium chlorite In water; acetone for 0.0833333 h; Cooling with ice
Stage #2: With aminosulfonic acid In water; acetone at 0℃; for 0.5 h;
To an ice-cooled solution of sodium chlorite (6.81 g, 75.68 mmol) in water (30 mL) was added a solution of 3-Chloro-2-fluoro-benzaldehyde (3 g, 18.92 mmol) in acetone (75 mL) and the reaction mixture was stirred for 5 mm. To the resulting reaction mixture was added sulphamic acid (5.50 g, 56.76 1 mmol) in one lot at 0 °C and stirring continued for 30 mm. Progress of the reaction was monitored by TLC. After completion, the reaction mixture wasdiluted with water (5 mL) and filtered. Filtrate was extracted with ethyl acetate (3 x 50 mL), combined organic layer was dried over anhydrous sodium sulphate, filtered and concentrated under reduced pressure to get 3-chloro-2-fluoro-benzoic acid (3.2 g, 97percent) as white solid. LC-MS:172.9(M-H).
Reference: [1] Patent: WO2017/72062, 2017, A1, . Location in patent: Page/Page column 166
[2] Patent: WO2008/7149, 2008, A2, . Location in patent: Page/Page column 28
  • 7
  • [ 85070-48-0 ]
  • [ 261762-98-5 ]
Reference: [1] Patent: WO2013/79452, 2013, A1,
  • 8
  • [ 85070-48-0 ]
  • [ 1229705-06-9 ]
Reference: [1] Journal of Medicinal Chemistry, 2013, vol. 56, # 14, p. 5979 - 5983
[2] Organic Process Research and Development, 2016, vol. 20, # 12, p. 2057 - 2066
[3] Journal of the American Chemical Society, 2018, vol. 140, # 41, p. 13136 - 13141
  • 9
  • [ 85070-48-0 ]
  • [ 1229705-06-9 ]
Reference: [1] Organic Process Research and Development, 2016, vol. 20, # 12, p. 2057 - 2066
Recommend Products
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 85070-48-0 ]

Fluorinated Building Blocks

Chemical Structure| 695187-29-2

[ 695187-29-2 ]

5-Chloro-2,4-difluorobenzaldehyde

Similarity: 0.96

Chemical Structure| 190011-87-1

[ 190011-87-1 ]

3-Chloro-2,6-difluorobenzaldehyde

Similarity: 0.94

Chemical Structure| 96515-79-6

[ 96515-79-6 ]

5-Chloro-2-fluorobenzaldehyde

Similarity: 0.92

Chemical Structure| 61072-56-8

[ 61072-56-8 ]

4-Chloro-2-fluorobenzaldehyde

Similarity: 0.90

Chemical Structure| 5527-95-7

[ 5527-95-7 ]

4-Chloro-3-fluorobenzaldehyde

Similarity: 0.90

Aryls

Chemical Structure| 695187-29-2

[ 695187-29-2 ]

5-Chloro-2,4-difluorobenzaldehyde

Similarity: 0.96

Chemical Structure| 190011-87-1

[ 190011-87-1 ]

3-Chloro-2,6-difluorobenzaldehyde

Similarity: 0.94

Chemical Structure| 96515-79-6

[ 96515-79-6 ]

5-Chloro-2-fluorobenzaldehyde

Similarity: 0.92

Chemical Structure| 61072-56-8

[ 61072-56-8 ]

4-Chloro-2-fluorobenzaldehyde

Similarity: 0.90

Chemical Structure| 5527-95-7

[ 5527-95-7 ]

4-Chloro-3-fluorobenzaldehyde

Similarity: 0.90

Chlorides

Chemical Structure| 695187-29-2

[ 695187-29-2 ]

5-Chloro-2,4-difluorobenzaldehyde

Similarity: 0.96

Chemical Structure| 190011-87-1

[ 190011-87-1 ]

3-Chloro-2,6-difluorobenzaldehyde

Similarity: 0.94

Chemical Structure| 96515-79-6

[ 96515-79-6 ]

5-Chloro-2-fluorobenzaldehyde

Similarity: 0.92

Chemical Structure| 61072-56-8

[ 61072-56-8 ]

4-Chloro-2-fluorobenzaldehyde

Similarity: 0.90

Chemical Structure| 5527-95-7

[ 5527-95-7 ]

4-Chloro-3-fluorobenzaldehyde

Similarity: 0.90

Aldehydes

Chemical Structure| 695187-29-2

[ 695187-29-2 ]

5-Chloro-2,4-difluorobenzaldehyde

Similarity: 0.96

Chemical Structure| 190011-87-1

[ 190011-87-1 ]

3-Chloro-2,6-difluorobenzaldehyde

Similarity: 0.94

Chemical Structure| 96515-79-6

[ 96515-79-6 ]

5-Chloro-2-fluorobenzaldehyde

Similarity: 0.92

Chemical Structure| 61072-56-8

[ 61072-56-8 ]

4-Chloro-2-fluorobenzaldehyde

Similarity: 0.90

Chemical Structure| 5527-95-7

[ 5527-95-7 ]

4-Chloro-3-fluorobenzaldehyde

Similarity: 0.90