CAS RN: 2051-61-8
3-CHLOROBIPHENYL
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260530 | 50mg | In stock | Inquiry |
- Product code: starshine_CAS2051-61-8
- Purity/Analytical Methods: >99.0%
2051-61-8 / 1-chloro-3-phenylbenzene
Basic Information
CAS
2051-61-8
Multi CAS
No
Molecular Formula
C12H9Cl
Molecular Weight
188.650000
Exact Mass
188.039278
SMILES
C1=CC=C(C=C1)C2=CC(=CC=C2)Cl
InChI
InChI=1S/C12H9Cl/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H
InChIKey
NMWSKOLWZZWHPL-UHFFFAOYSA-N
Physical Properties
Melting Point
1 °C
Boiling Point
527 to 608 °F at 760 mmHg (NTP, 1992)
Density
1.4 (NTP, 1992) - Denser than water; will sink
1.182-1.192 at 15.5 °C
Physical Description
Pcb-1221 is a viscous oily liquid. (NTP, 1992)
Appearance
... Colorless mobile oil
Lower chlorinated Aroclors (1221, 1232, 1016, 1242, and 1248) are colorless mobile oils. Increasing chlorine content results in mixtures taking on the consistency of viscous liquids (Aroclor 1254) or sticky resins (Aroclors 1260 and 1262). Arclors 1268 and 1270 are white powders.
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
12
Rotatable bonds
1
Molar refractivity
56.89
TPSA
0.0000
LogP / Solubility
WLOGP
4.01
MLOGP
3.52
XLogP3
4.6
Consensus LogP
4.04
Log S (ESOL)
-4.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.33
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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