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CAS 1035235-29-0 4-Cyano-2-fluorobenzeneboronic acid, pinacol ester molecular structure lightbox
CAS RN: 1035235-29-0

4-Cyano-2-fluorobenzeneboronic acid, pinacol ester

  • Product code: SSC-005098
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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: 0.1g, 0.25g, 1g, 5g
  • Available purity: ≥98%
  • 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 1035235-29-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥98% 0 Out of Stock Beijing Inquiry
0.25g ≥98% 0 Out of Stock Shanghai Inquiry
1g ≥98% 0 Out of Stock Hong Kong Inquiry
5g ≥98% 0 Out of Stock Shenzhen Inquiry

1035235-29-0 / 3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

3-Fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile | 3-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile | DTXSID10660654

Standard CAS: 1035235-29-0 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1035235-29-0
Multi CAS
Yes
Molecular Formula
C13H15BFNO2
Molecular Weight
247.070000
Exact Mass
247.117987
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=C(C=C2)C#N)F
InChI
InChI=1S/C13H15BFNO2/c1-12(2)13(3,4)18-14(17-12)10-6-5-9(8-16)7-11(10)15/h5-7H,1-4H3
InChIKey
FEUINZSEHIJUBU-UHFFFAOYSA-N
Synonyms
3-Fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile 3-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile DTXSID10660654 RefChem:501708 DTXCID50611403

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
66.83
TPSA
42.25

LogP / Solubility

WLOGP
2
MLOGP
1.76
XLogP3
2
Consensus LogP
1.92
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.03
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.04
Class (SILICOS-IT)
Poorly 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)
-2.81

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
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] H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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