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CAS 191014-55-8 4-Fluoro-2-methoxybenzonitrile molecular structure lightbox
CAS RN: 191014-55-8

4-Fluoro-2-methoxybenzonitrile

  • Product code: SSC-089531
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 5g, 10g, 25g, 100g, 500g
  • Available purity: >97%
  • Inventory rows with stock: 5
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 191014-55-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 5 In Stock Hong Kong Inquiry
5g >97% 5 In Stock Beijing Inquiry
10g >97% 5 In Stock Beijing Inquiry
25g >97% 5 In Stock Shenzhen Inquiry
100g >97% 5 In Stock Shenzhen Inquiry
500g >97% 0 Out of Stock Hong Kong Inquiry

191014-55-8 / 4-fluoro-2-methoxybenzonitrile

Standard CAS: 191014-55-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
191014-55-8
Multi CAS
No
Molecular Formula
C8H6FNO
Molecular Weight
151.140000
Exact Mass
151.043342
SMILES
COC1=C(C=CC(=C1)F)C#N
InChI
InChI=1S/C8H6FNO/c1-11-8-4-7(9)3-2-6(8)5-10/h2-4H,1H3
InChIKey
HGBKZVIQHCUHRI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
37.67
TPSA
33.02

LogP / Solubility

WLOGP
1.71
MLOGP
1.5
XLogP3
2.5
Consensus LogP
1.9
Log S (ESOL)
-2.19
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.03
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.18
Class (SILICOS-IT)
Moderately soluble

ADME

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)
-2.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301+H311+H331 (11.1%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation] H301 (22.2%): Toxic if swallowed [Danger Acute toxicity, oral] H302 (55.6%): Harmful if swallowed [Warning Acute toxicity, oral] H311 (22.2%): Toxic in contact with skin [Danger Acute toxicity, dermal] H312 (55.6%): Harmful in contact with skin [Warning Acute toxicity, dermal]
Precautionary Statement Codes
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501

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