CAS RN: 99-30-9
2,6-Dichloro-4-nitroaniline
Product Availability
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9 package records9 with current stock2 grade groups
- Product code: ICTD0385
- Purity/Analytical Methods: >97.0%(GC)
99-30-9 / 2,6-dichloro-4-nitroaniline
Basic Information
CAS
99-30-9
Multi CAS
Yes
Molecular Formula
C6H4CL2N2O2
Molecular Weight
207.010000
Exact Mass
205.964983
InChI
InChI=1S/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2
InChIKey
BIXZHMJUSMUDOQ-UHFFFAOYSA-N
Physical Properties
Melting Point
374 to 378 °F (NTP, 1992)
195 °C
Boiling Point
at 0.27kPa: 130 °C
Density
0.28 (bulk)
Physical Description
Dichloran appears as yellow crystals or solid. Slight aniline odor. Used as a fungicide. Insoluble in water, but often formulated as a wettable powder (easily dispersed in water).
Yellow, odorless solid; [ICSC] Technical grade (>90% purity) is brownish yellow; [CHEMINFO]
ODOURLESS YELLOW CRYSTALS.
Appearance
Yellow needles from alcohol and acetic acid
Yellow crystals
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
47.53
TPSA
69.16
LogP / Solubility
WLOGP
2.48
MLOGP
2.19
XLogP3
2.9
Consensus LogP
2.52
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.05
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.19
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)
-2.22
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
