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CAS 1003708-42-6 3-FLUORO-5-FORMYLBENZONITRILE molecular structure lightbox
CAS RN: 1003708-42-6

3-FLUORO-5-FORMYLBENZONITRILE

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260210 5g In stock Shanghai Inquiry
  • Product code: SSC-000890
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g, 5g, 10g, 25g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1003708-42-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry
5g ＞97% 0 Out of Stock Shanghai Inquiry
10g ＞97% 0 Out of Stock Beijing Inquiry
25g ＞97% 0 Out of Stock Beijing Inquiry

1003708-42-6 / 3-fluoro-5-formylbenzonitrile

3-FLUORO-5-FORMYLBENZONITRILE | DTXSID30660590 | RefChem:279468

Standard CAS: 1003708-42-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1003708-42-6
Multi CAS
No
Molecular Formula
C8H4FNO
Molecular Weight
149.120000
Exact Mass
149.027692
SMILES
C1=C(C=C(C=C1C#N)F)C=O
InChI
InChI=1S/C8H4FNO/c9-8-2-6(4-10)1-7(3-8)5-11/h1-3,5H
InChIKey
MJDZWYNXMPFSJE-UHFFFAOYSA-N
Synonyms
3-FLUORO-5-FORMYLBENZONITRILE DTXSID30660590 RefChem:279468 DTXCID20611339 692-654-4

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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (66.7%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (66.7%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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