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CAS 15121-84-3 2-Nitrophenethyl alcohol molecular structure lightbox
CAS RN: 15121-84-3

2-Nitrophenethyl alcohol

  • Product code: SSC-061095
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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, 10g
  • 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 15121-84-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥97% 0 Out of Stock Beijing Inquiry
1g ≥97% 0 Out of Stock Shenzhen Inquiry
5g ≥97% 0 Out of Stock Hong Kong Inquiry
10g ≥97% 0 Out of Stock Beijing Inquiry

15121-84-3 / 2-(2-nitrophenyl)ethanol

Standard CAS: 15121-84-3 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
15121-84-3
Multi CAS
No
Molecular Formula
C8H9NO3
Molecular Weight
167.160000
Exact Mass
167.058243
SMILES
C1=CC=C(C(=C1)CCO)[N+](=O)[O-]
InChI
InChI=1S/C8H9NO3/c10-6-5-7-3-1-2-4-8(7)9(11)12/h1-4,10H,5-6H2
InChIKey
SLRIOXRBAPBGEI-UHFFFAOYSA-N

Physical Properties

Melting Point
36 °F (NTP, 1992)
Boiling Point
513 °F at 760 mmHg (NTP, 1992)
Density
1.19 (NTP, 1992) - Denser than water; will sink
Physical Description
O-nitrophenethyl alcohol appears as needles dark brown liquid. (NTP, 1992)
State
Liquid
Storage Conditions
STORAGE PRECAUTIONS: You should store this material in a refrigerator. (NTP, 1992)

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
43.89
TPSA
63.37

LogP / Solubility

WLOGP
1.13
MLOGP
0.99
XLogP3
1.5
Consensus LogP
1.21
Log S (ESOL)
-1.76
Class (ESOL)
Soluble
Log S (Ali)
-1.75
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)
-2.94

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)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning 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+P317, 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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