[email protected]
CAS 68661-11-0 BENZYL-2,3,4,5,6-D5 CHLORIDE molecular structure lightbox
CAS RN: 68661-11-0

BENZYL-2,3,4,5,6-D5 CHLORIDE

Product Availability

Choose a grade to view its available package options.

4 package records2 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260315 1g In stock Inquiry
Batchno.20250307 250mg In stock Inquiry
Batchno.20250511 50mg Out of stock Inquiry
Batchno.20250827 5g Out of stock Inquiry
  • Product code: starshine_CAS68661-11-0
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

68661-11-0 / chloromethylbenzene

Standard CAS: 68661-11-0 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
68661-11-0
Multi CAS
Yes
Molecular Formula
C7H7CL
Molecular Weight
126.580000
Exact Mass
126.023628
InChI
InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2/i1D,2D,3D,4D,5D
InChIKey
KCXMKQUNVWSEMD-RALIUCGRSA-N

Physical Properties

Melting Point
-54 to -45 °F (EPA, 1998) -39.4 °C MP: -48 to -43 °C. Specific gravity: 1.100 at 20 °C/20 °C. Rapidly decomposes when heated in the presence of iron ~-43 °C -38 °F
Boiling Point
354 °F at 760 mmHg (EPA, 1998) 174 °C BP: 99 °C at 62 mm Hg 179 °C 354 °F
Density
1.1 at 68 °F (EPA, 1998) - Denser than water; will sink 1.1004 g/cu cm at 20 °C Relative density (water = 1): 1.1 1.1 1.10
Physical Description
Benzyl chloride appears as a colorless liquid with an irritating odor. Toxic by inhalation and skin absorption. Flash point 153 °F. Slightly soluble in water. Corrosive to metals and tissue. A lachrymator. Density 9.2 lb /gal. Liquid Colorless to slightly yellow liquid with a pungent, aromatic odor; [NIOSH] COLOURLESS LIQUID WITH PUNGENT ODOUR. Colorless to slightly yellow liquid with a pungent, aromatic odor.
Appearance
Colorless to slightly yellow liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
8
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
Molar refractivity
36
TPSA
0.0000

LogP / Solubility

WLOGP
2.43
MLOGP
2.13
XLogP3
2.3
Consensus LogP
2.29
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.35
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.62
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)
-1.77

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

Customers Also Viewed

Get In Touch

Contact Us