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: 100g
- 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.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 100g | ≥97% | 0 Out of Stock | Beijing | Inquiry |
100-27-6 / 2-(4-nitrophenyl)ethanol
4-Nitrophenethyl alcohol | 100-27-6 | 2-(4-Nitrophenyl)ethanol
Basic Information
CAS
100-27-6
Multi CAS
Yes
Molecular Formula
C8H9NO3
Molecular Weight
167.160000
Exact Mass
167.058243
SMILES
C1=CC(=CC=C1CCO)[N+](=O)[O-]
InChI
InChI=1S/C8H9NO3/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4,10H,5-6H2
InChIKey
IKMXRUOZUUKSON-UHFFFAOYSA-N
Synonyms
4-Nitrophenethyl alcohol
100-27-6
2-(4-Nitrophenyl)ethanol
Benzeneethanol, 4-nitro-
P-NITROPHENETHYL ALCOHOL
Physical Properties
Melting Point
144 to 147 °F (NTP, 1992)
Boiling Point
351 °F at 16 mmHg (NTP, 1992)
Physical Description
P-nitrophenethyl alcohol appears as yellow needles (from aqueous methanol) or orange solid. (NTP, 1992)
State
Solid
Storage Conditions
STORAGE PRECAUTIONS: You should store this material under ambient temperatures. (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
1.1
Consensus LogP
1.07
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]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501
