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CAS 102-96-5 TRANS-BETA-NITROSTYRENE molecular structure lightbox
CAS RN: 102-96-5

TRANS-BETA-NITROSTYRENE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260303 5g / 10g / 25g / 100g / 500g Out of stock 8-10 business days Inquiry
  • Product code: SSC-003198
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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: 25g
  • 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 102-96-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥97% 0 Out of Stock Shenzhen Inquiry

102-96-5 / 2-nitroethenylbenzene

DTXSID0025789 | nitrostyrol | Styrene, beta-nitro-

Standard CAS: 102-96-5 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
102-96-5
Multi CAS
Yes
Molecular Formula
C8H7NO2
Molecular Weight
149.150000
Exact Mass
149.047678
SMILES
C1=CC=C(C=C1)C=C[N+](=O)[O-]
InChI
InChI=1S/C8H7NO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H
InChIKey
PIAOLBVUVDXHHL-UHFFFAOYSA-N
Synonyms
DTXSID0025789 nitrostyrol Styrene, beta-nitro- DTXCID3028130 RefChem:567930

Physical Properties

Melting Point
136 °F (NTP, 1992) 58 °C
Boiling Point
482 to 500 °F at 760 mmHg (NTP, 1992) 255 °C /trans-isomer/
Density
1.1552 at 90 °F (NTP, 1992) - Denser than water; will sink Density: 1.1552 at 90 °F
Physical Description
Beta-nitrostyrene appears as yellow prisms (from ethanol) or yellow crystalline solid. (NTP, 1992) Yellow crystals; [CAMEO]
Appearance
Yellow prisms (from ethanol or petr ether) /trans-isomer/ Yellow crystalline solid
State
Solid
Storage Conditions
STORAGE PRECAUTIONS: You should keep this material in a tightly closed container under an inert atmosphere, and store it at refrigerated temperatures. Keep it away from oxidizing materials and bases. (NTP, 1992)

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
42.47
TPSA
43.14

LogP / Solubility

WLOGP
1.93
MLOGP
1.7
XLogP3
2.1
Consensus LogP
1.91
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.18
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.47
Class (SILICOS-IT)
Moderately 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)
-2.26

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301 (95%): 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] 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+P316, 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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