CAS RN: 611-19-8
2-Chlorobenzyl Chloride
Product Availability
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4 package records4 with current stock1 grade group
- Product code: ICTD0420
- Purity/Analytical Methods: >99.0%(GC)
611-19-8 / 1-chloro-2-(chloromethyl)benzene
Basic Information
CAS
611-19-8
Multi CAS
No
Molecular Formula
C7H6CL2
Molecular Weight
161.030000
Exact Mass
159.984656
InChI
InChI=1S/C7H6Cl2/c8-5-6-3-1-2-4-7(6)9/h1-4H,5H2
InChIKey
BASMANVIUSSIIM-UHFFFAOYSA-N
Physical Properties
Melting Point
-17 °C
Boiling Point
213 °C
Density
1.3 g/cm³
Relative density of the vapour/air-mixture at 20 °C (air = 1): 1.00
Physical Description
Liquid
Clear, colorless liquid with a pungent odor; [OECD SIDS: Benzene, 1-chloro-2-(chloromethyl)- - 2003]
COLOURLESS LIQUID WITH PUNGENT ODOUR.
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
Molar refractivity
41.01
TPSA
0.0000
LogP / Solubility
WLOGP
3.08
MLOGP
2.7
XLogP3
3.2
Consensus LogP
2.99
Log S (ESOL)
-3.21
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.1
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.38
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)
-1.52
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
