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 |
121-86-8 / 2-chloro-1-methyl-4-nitrobenzene
2-CHLORO-4-NITROTOLUENE | 2-Chloro-1-methyl-4-nitrobenzene | o-Chloro-p-nitrotoluol
Basic Information
CAS
121-86-8
Multi CAS
No
Molecular Formula
C7H6ClNO2
Molecular Weight
171.580000
Exact Mass
171.008706
SMILES
CC1=C(C=C(C=C1)[N+](=O)[O-])Cl
InChI
InChI=1S/C7H6ClNO2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,1H3
InChIKey
LLYXJBROWQDVMI-UHFFFAOYSA-N
Synonyms
2-CHLORO-4-NITROTOLUENE
2-Chloro-1-methyl-4-nitrobenzene
o-Chloro-p-nitrotoluol
Benzene, 2-chloro-1-methyl-4-nitro-
Toluene, 2-chloro-4-nitro-
Physical Properties
Melting Point
68 °C
Boiling Point
260 °C AT 760 MM HG
Physical Description
Solid; [HSDB] Pale yellow crystalline powder or lumps
Appearance
NEEDLES FROM ALCOHOL
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
42.84
TPSA
43.14
LogP / Solubility
WLOGP
2.56
MLOGP
2.25
XLogP3
3.4
Consensus LogP
2.74
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.81
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.02
Class (SILICOS-IT)
Poorly 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)
-1.95
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
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H302+H312+H332 (43.5%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
H302 (90.6%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (44.7%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H319 (51.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H332 (44.7%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P337+P317, P362+P364, P391, and P501
DOT ID (UN/NA Number)
2433
