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CAS 101048-76-4 2-Fluoro-4-formylbenzonitrile molecular structure lightbox
CAS RN: 101048-76-4

2-Fluoro-4-formylbenzonitrile

  • Product code: SSC-001906
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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: 0.25g, 1g, 10g, 5g, 25g, 100g
  • Available purity: ≥98%
  • Inventory rows with stock: 3
  • 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 101048-76-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥98% 2 In Stock Shanghai Inquiry
1g ≥98% 1 In Stock Shanghai Inquiry
10g ≥98% 1 In Stock Shanghai Inquiry
5g ≥98% 0 Out of Stock Beijing Inquiry
25g ≥98% 0 Out of Stock Shanghai Inquiry
100g ≥98% 0 Out of Stock Beijing Inquiry

101048-76-4 / 2-fluoro-4-formylbenzonitrile

2-Fluoro-4-formylbenzonitrile | DTXSID10458977 | RefChem:87072

Standard CAS: 101048-76-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
101048-76-4
Multi CAS
No
Molecular Formula
C8H4FNO
Molecular Weight
149.120000
Exact Mass
149.027692
SMILES
C1=CC(=C(C=C1C=O)F)C#N
InChI
InChI=1S/C8H4FNO/c9-8-3-6(5-11)1-2-7(8)4-10/h1-3,5H
InChIKey
MYUPCEIJNBAAFL-UHFFFAOYSA-N
Synonyms
2-Fluoro-4-formylbenzonitrile DTXSID10458977 RefChem:87072 DTXCID00409796 634-440-5

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
36.5
TPSA
40.86

LogP / Solubility

WLOGP
1.51
MLOGP
1.32
XLogP3
1.2
Consensus LogP
1.34
Log S (ESOL)
-2.05
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.87
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2
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)
-2.56

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (97.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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