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[ CAS No. 1978-39-8 ] {[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.

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+
3d Animation Molecule Structure of 1978-39-8
Chemical Structure| 1978-39-8
Chemical Structure| 1978-39-8
Structure of 1978-39-8 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 1978-39-8 ]

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Alternatived Products of [ 1978-39-8 ]

Product Details of [ 1978-39-8 ]

CAS No. :1978-39-8 MDL No. :MFCD00077537
Formula : C7H8FNO Boiling Point : -
Linear Structure Formula :- InChI Key :VYZUBHRSGQAROM-UHFFFAOYSA-N
M.W : 141.14 Pubchem ID :223105
Synonyms :

Calculated chemistry of [ 1978-39-8 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.3
TPSA : 35.25 Ų

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) : -6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.66
Log Po/w (XLOGP3) : 1.33
Log Po/w (WLOGP) : 1.84
Log Po/w (MLOGP) : 1.58
Log Po/w (SILICOS-IT) : 1.53
Consensus Log Po/w : 1.59

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.93
Solubility : 1.65 mg/ml ; 0.0117 mol/l
Class : Very soluble
Log S (Ali) : -1.67
Solubility : 3.01 mg/ml ; 0.0213 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.42
Solubility : 0.538 mg/ml ; 0.00381 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.23

Safety of [ 1978-39-8 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405 UN#:2810
Hazard Statements:H301+H311+H331-H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1978-39-8 ]

* 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 [ 1978-39-8 ]
  • Downstream synthetic route of [ 1978-39-8 ]

[ 1978-39-8 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 1978-39-8 ]
  • [ 1996-41-4 ]
Reference: [1] Journal of the American Chemical Society, 1959, vol. 81, p. 94,95, 97
  • 2
  • [ 1978-39-8 ]
  • [ 452-08-4 ]
Reference: [1] Journal of the American Chemical Society, 1959, vol. 81, p. 94,95, 97
  • 3
  • [ 1978-39-8 ]
  • [ 2713-29-3 ]
Reference: [1] Journal of the American Chemical Society, 1959, vol. 81, p. 94,95, 97
  • 4
  • [ 445-83-0 ]
  • [ 1978-39-8 ]
YieldReaction ConditionsOperation in experiment
87% With hydrogen In methanol for 15 h; A solution of 4- FLUORO-L-METHOXY-2-NITRO-BENZENE (85 g, 0.50 mol) in methanol (300 mL) containing palladium on carbon (10 percent, 8 g) was stirred for 15 hours under an atmosphere of hydrogen. The catalyst was filtered and the filtrate was evaporated to dryness to give the crude product (61.5 g, 0.436 mol, 87 percent), which was used directly in the next step.
Reference: [1] Collection of Czechoslovak Chemical Communications, 1982, vol. 47, # 1, p. 72 - 87
[2] Patent: WO2005/26137, 2005, A2, . Location in patent: Page/Page column 231
[3] Journal of Organic Chemistry, 1951, vol. 16, p. 1345,1348
[4] Journal of the American Chemical Society, 1959, vol. 81, p. 94,95, 97
[5] Journal of Organic Chemistry, 1952, vol. 17, p. 229,230
[6] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1983, p. 75 - 82
[7] Synthetic Communications, 1989, vol. 19, # 1, 2, p. 233 - 238
[8] Organic Letters, 2005, vol. 7, # 21, p. 4697 - 4700
[9] Patent: US5071863, 1991, A,
[10] Patent: US4585773, 1986, A,
  • 5
  • [ 2267-25-6 ]
  • [ 1978-39-8 ]
Reference: [1] Organic Letters, 2015, vol. 17, # 23, p. 5934 - 5937
  • 6
  • [ 448-19-1 ]
  • [ 1978-39-8 ]
Reference: [1] Patent: US4585773, 1986, A,
  • 7
  • [ 394-33-2 ]
  • [ 1978-39-8 ]
Reference: [1] Synthetic Communications, 1989, vol. 19, # 1, 2, p. 233 - 238
  • 8
  • [ 459-60-9 ]
  • [ 1978-39-8 ]
Reference: [1] Journal of the American Chemical Society, 1959, vol. 81, p. 94,95, 97
  • 9
  • [ 397-34-2 ]
  • [ 1978-39-8 ]
Reference: [1] Journal of Organic Chemistry, 1954, vol. 19, p. 1617,1621[2] Bulletin de la Societe Chimique de France, 1956, p. 629,632
  • 10
  • [ 390-86-3 ]
  • [ 1978-39-8 ]
Reference: [1] Journal of Organic Chemistry, 1954, vol. 19, p. 1617,1621[2] Bulletin de la Societe Chimique de France, 1956, p. 629,632
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