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CAS 115665-95-7 TRANS-3-BROMO-BETA-NITROSTYRENE 97 molecular structure lightbox
CAS RN: 115665-95-7

TRANS-3-BROMO-BETA-NITROSTYRENE 97

Product Availability

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3 package records2 with current stock3 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251206 100mg / 250mg / 1g Confirm by inquiry Shanghai, Shandong Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260429 100mg / 250mg Out of stock 8-10 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250106 100mg / 250mg / 1g Confirm by inquiry Shanghai 8-10 business days Inquiry
  • Product code: SSC-015445
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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: ≥95%
  • 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 115665-95-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

115665-95-7 / 1-bromo-3-[(E)-2-nitroethenyl]benzene

1-bromo-3-(2-nitroethenyl)benzene | 3-bromo nitrostyrene | SCHEMBL528280

Standard CAS: 115665-95-7 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
115665-95-7
Multi CAS
Yes
Molecular Formula
C8H6BrNO2
Molecular Weight
228.040000
Exact Mass
226.958190
SMILES
C1=CC(=CC(=C1)Br)/C=C/[N+](=O)[O-]
InChI
InChI=1S/C8H6BrNO2/c9-8-3-1-2-7(6-8)4-5-10(11)12/h1-6H/b5-4+
InChIKey
NWHBBZILZXZIBO-SNAWJCMRSA-N
Synonyms
1-bromo-3-(2-nitroethenyl)benzene 3-bromo nitrostyrene SCHEMBL528280 AKOS026730601 AB04985

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
50.17
TPSA
43.14

LogP / Solubility

WLOGP
2.7
MLOGP
2.38
XLogP3
2.6
Consensus LogP
2.56
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.38
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.62
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)
-2.2

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] H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement Codes
P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, and P501

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