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CAS 1035690-56-2 2-(3-(difluoroMethoxy)phenyl)-4,4,5,5-tetraMethyl-1,3,2-dioxaborolane molecular structure lightbox
CAS RN: 1035690-56-2

2-(3-(difluoroMethoxy)phenyl)-4,4,5,5-tetraMethyl-1,3,2-dioxaborolane

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251013 100mg In stock Shanghai Inquiry
Batchno.20250915 1g In stock Shanghai Inquiry
Batchno.20260204 250mg In stock Shanghai Inquiry
  • Product code: SSC-005145
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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
  • 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 1035690-56-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Hong Kong Inquiry

1035690-56-2 / 2-[3-(difluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(3-(DIFLUOROMETHOXY)PHENYL)-4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLANE | 2-[3-(difluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane | RefChem:454959

Standard CAS: 1035690-56-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1035690-56-2
Multi CAS
No
Molecular Formula
C13H17BF2O3
Molecular Weight
270.080000
Exact Mass
270.123881
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)OC(F)F
InChI
InChI=1S/C13H17BF2O3/c1-12(2)13(3,4)19-14(18-12)9-6-5-7-10(8-9)17-11(15)16/h5-8,11H,1-4H3
InChIKey
WWNRSKASAOECQU-UHFFFAOYSA-N
Synonyms
2-(3-(DIFLUOROMETHOXY)PHENYL)-4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLANE 2-[3-(difluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane RefChem:454959 860-934-7 MFCD15144629

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
68.79
TPSA
27.69

LogP / Solubility

WLOGP
2.59
MLOGP
2.29
XLogP3
2.59
Consensus LogP
2.49
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.64
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.92
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)
-2.53

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): 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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