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CAS 552-45-4 α-Chloro-o-xylene molecular structure lightbox
CAS RN: 552-45-4

α-Chloro-o-xylene

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250713 25g / 100g / 500g / 2.5kg Confirm by inquiry Shanghai, Shandong, Chongqing, Hebei Inquiry
  • Product code: SSC-163029
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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: 25g, 100g, 500g
  • Available purity: ≥98%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 552-45-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥98% 0 Out of Stock Hong Kong Inquiry
100g ≥98% 0 Out of Stock Beijing Inquiry
500g ≥98% 0 Out of Stock Hong Kong Inquiry

552-45-4 / 1-(chloromethyl)-2-methylbenzene

Standard CAS: 552-45-4 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
552-45-4
Multi CAS
No
Molecular Formula
C8H9CL
Molecular Weight
140.610000
Exact Mass
140.039278
InChI
InChI=1S/C8H9Cl/c1-7-4-2-3-5-8(7)6-9/h2-5H,6H2,1H3
InChIKey
VQRBXYBBGHOGFT-UHFFFAOYSA-N

Physical Properties

Boiling Point
195-203 °C
Physical Description
O-methylbenzyl chloride appears as a colorless to pale-yellow colored liquid with a pungent odor. Insoluble in water. Slightly denser than water. Contact may irritate skin, eyes, and mucous membranes. May be toxic by ingestion. Used to make other chemicals. A colorless to pale-yellow colored liquid with a pungent odor; [CAMEO]
Appearance
LIQUID
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
Molar refractivity
40.74
TPSA
0.0000

LogP / Solubility

WLOGP
2.73
MLOGP
2.4
XLogP3
2.9
Consensus LogP
2.68
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.69
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.96
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)
-1.64

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

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