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CAS 1000994-95-5 1-Bromo-4-(1,1-difluoroethyl)benzene molecular structure lightbox
CAS RN: 1000994-95-5

1-Bromo-4-(1,1-difluoroethyl)benzene

Product Availability

Choose a grade to view its available package options.

10 package records9 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260625 1g In stock Inquiry
Batchno.20260222 250mg In stock Inquiry
Batchno.20250208 25g Out of stock Inquiry
Batchno.20251113 5g In stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250212 100g In stock Shanghai Inquiry
Batchno.20260218 1g In stock Shanghai, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20260519 250mg In stock Shanghai Inquiry
Batchno.20260527 250mg / 1g / 5g / 10g / 25g Confirm by inquiry Shandong, Shanghai Inquiry
Batchno.20250801 25g In stock Shanghai, Tianjin Inquiry
Batchno.20260421 5g In stock Shanghai, Tianjin Inquiry
  • Product code: SSC-000424
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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: 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 1000994-95-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Beijing Inquiry

1000994-95-5 / 1-bromo-4-(1,1-difluoroethyl)benzene

1-bromo-4-(1,1-difluoroethyl)benzene | 1000994-95-5 | DTXSID20669759

Standard CAS: 1000994-95-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1000994-95-5
Multi CAS
No
Molecular Formula
C8H7BrF2
Molecular Weight
221.040000
Exact Mass
219.969920
SMILES
CC(C1=CC=C(C=C1)Br)(F)F
InChI
InChI=1S/C8H7BrF2/c1-8(10,11)6-2-4-7(9)5-3-6/h2-5H,1H3
InChIKey
QXIBKCFAFRHORF-UHFFFAOYSA-N
Synonyms
1-bromo-4-(1,1-difluoroethyl)benzene 1000994-95-5 DTXSID20669759 RefChem:228535 DTXCID80620508

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
43.71
TPSA
0.0000

LogP / Solubility

WLOGP
3.56
MLOGP
3.14
XLogP3
3.8
Consensus LogP
3.5
Log S (ESOL)
-3.79
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.94
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.17
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)
-1.54

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P316, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, P405, and P501

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