CAS RN: 937-31-5
1-Ethynyl-4-nitrobenzene
Product Availability
Choose a grade to view its available package options.
14 package records12 with current stock4 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20251230 | 100g | In stock | Shanghai, Chengdu | Inquiry | |
| Batchno.20250130 | 10g | In stock | Shanghai, Tianjin, Chengdu | Inquiry | |
| Batchno.20250818 | 1g | In stock | Shanghai, Shenzhen, Tianjin, Chengdu | Inquiry | |
| Batchno.20250525 | 1g / 5g / 25g / 100g | Confirm by inquiry | Shanghai, Shandong, Guangdong, Chongqing | Inquiry | |
| Batchno.20250126 | 25g | In stock | Shanghai, Chengdu | Inquiry | |
| Batchno.20260223 | 500g | In stock | Shanghai | Inquiry | |
| Batchno.20250510 | 5g | In stock | Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu | Inquiry |
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260224 | 1g | In stock | Shanghai | Inquiry |
- Product code: SSC-208112
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, 5g, 10g, 25g
- Available purity: >97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
937-31-5 / 1-ethynyl-4-nitrobenzene
Basic Information
CAS
937-31-5
Multi CAS
No
Molecular Formula
C8H5NO2
Molecular Weight
147.130000
Exact Mass
147.032028
InChI
InChI=1S/C8H5NO2/c1-2-7-3-5-8(6-4-7)9(10)11/h1,3-6H
InChIKey
GAZZTEJDUGESGQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
41.03
TPSA
43.14
LogP / Solubility
WLOGP
1.58
MLOGP
1.38
XLogP3
2.3
Consensus LogP
1.75
Log S (ESOL)
-2.08
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.9
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.04
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)
-2.5
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
