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CAS 1145-76-2 1-Benzyloxy-4-nitrobenzene molecular structure lightbox
CAS RN: 1145-76-2

1-Benzyloxy-4-nitrobenzene

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250427 100g In stock Inquiry
Batchno.20251129 1g In stock Inquiry
Batchno.20250926 25g In stock Inquiry
Batchno.20260210 5g In stock Inquiry
  • Product code: SSC-014265
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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: ≥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 1145-76-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥95% 0 Out of Stock Shanghai Inquiry

1145-76-2 / 1-nitro-4-phenylmethoxybenzene

Benzyl 4-nitrophenyl ether | p-(Benzyloxy)nitrobenzene | EINECS 214-545-9

Standard CAS: 1145-76-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1145-76-2
Multi CAS
No
Molecular Formula
C13H11NO3
Molecular Weight
229.230000
Exact Mass
229.073893
SMILES
C1=CC=C(C=C1)COC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C13H11NO3/c15-14(16)12-6-8-13(9-7-12)17-10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKey
YOVUXLHIVNBVKO-UHFFFAOYSA-N
Synonyms
Benzyl 4-nitrophenyl ether p-(Benzyloxy)nitrobenzene EINECS 214-545-9 NSC 24667 RefChem:857936

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
63.87
TPSA
52.37

LogP / Solubility

WLOGP
3.17
MLOGP
2.8
XLogP3
3.6
Consensus LogP
3.19
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.73
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.26
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.86

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)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (33.3%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (66.7%): 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+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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