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CAS 1000994-94-4 2-(4-(1,1-difluoroethyl)phenyl)-4,4,5,5-tetraMethyl-1,3,2-dioxaborolane molecular structure lightbox
CAS RN: 1000994-94-4

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

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260616 100mg In stock Shanghai, Shenzhen Inquiry
Batchno.20250305 1g In stock Shanghai, Tianjin Inquiry
Batchno.20260104 250mg In stock Shanghai Inquiry
Batchno.20251228 5g In stock Shanghai Inquiry
  • Product code: SSC-000423
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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: 0.25g, 1g, 5g
  • 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 1000994-94-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g >97% 0 Out of Stock Hong Kong Inquiry
1g >97% 0 Out of Stock Shanghai Inquiry
5g >97% 0 Out of Stock Shenzhen Inquiry

1000994-94-4 / 2-[4-(1,1-difluoroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

1000994-94-4 | 2-[4-(1,1-difluoroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane | 2-(4-(1,1-Difluoroethyl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Standard CAS: 1000994-94-4 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1000994-94-4
Multi CAS
Yes
Molecular Formula
C14H19BF2O2
Molecular Weight
268.110000
Exact Mass
268.144616
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C(C)(F)F
InChI
InChI=1S/C14H19BF2O2/c1-12(2)13(3,4)19-15(18-12)11-8-6-10(7-9-11)14(5,16)17/h6-9H,1-5H3
InChIKey
ZEIACFZGYHZGTL-UHFFFAOYSA-N
Synonyms
1000994-94-4 2-[4-(1,1-difluoroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane 2-(4-(1,1-Difluoroethyl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane DTXSID00676421 RefChem:251808

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
71.73
TPSA
18.46

LogP / Solubility

WLOGP
3.1
MLOGP
2.73
XLogP3
3.1
Consensus LogP
2.98
Log S (ESOL)
-3.56
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.99
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.21
Class (SILICOS-IT)
Slightly 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)
-2.16

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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