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CAS 540-80-7 tert-Butyl Nitrite molecular structure lightbox
CAS RN: 540-80-7

tert-Butyl Nitrite

Product Availability

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5 package records5 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20251014 100ml In stock Inquiry
Batchno.20260520 2.5L In stock Inquiry
Batchno.20250218 250ml In stock Inquiry
Batchno.20260518 25ml In stock Inquiry
Batchno.20260325 500ml In stock Inquiry
  • Product code: SSC-161497
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 25g, 100g, 500g, 1000g
  • Available purity: >90%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 540-80-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g >90% 5 In Stock Hong Kong Inquiry
100g >90% 5 In Stock Shenzhen Inquiry
500g >90% 5 In Stock Hong Kong Inquiry
1000g >90% 5 In Stock Shanghai Inquiry

540-80-7 / tert-butyl nitrite

Standard CAS: 540-80-7 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
540-80-7
Multi CAS
Yes
Molecular Formula
C4H9NO2
Molecular Weight
103.120000
Exact Mass
103.063329
InChI
InChI=1S/C4H9NO2/c1-4(2,3)7-5-6/h1-3H3
InChIKey
IOGXOCVLYRDXLW-UHFFFAOYSA-N

Physical Properties

Physical Description
Yellow liquid with an agreeable odor; [Merck Index] Sweet odor
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
26.63
TPSA
38.66

LogP / Solubility

WLOGP
1.48
MLOGP
1.29
XLogP3
1
Consensus LogP
1.26
Log S (ESOL)
-1.35
Class (ESOL)
Soluble
Log S (Ali)
-1.48
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.68
Class (SILICOS-IT)
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)
-2.3

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

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