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CAS 116632-42-9 3-CHLORO-4-IODOTOLUENE molecular structure lightbox
CAS RN: 116632-42-9

3-CHLORO-4-IODOTOLUENE

Product Availability

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6 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260503 100g In stock Shanghai, Shenzhen, Chengdu Inquiry
Batchno.20260417 1kg Out of stock Inquiry
Batchno.20260628 25g In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250111 25g / 100g / 500g Confirm by inquiry Shanghai, Shandong 5-7 business days Inquiry
Batchno.20251005 500g In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250327 5g In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
  • Product code: SSC-016577
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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: 100g
  • Available purity: ≥95%
  • 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 116632-42-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ≥95% 0 Out of Stock Beijing Inquiry

116632-42-9 / 2-chloro-1-iodo-4-methylbenzene

2-chloro-1-iodo-4-methylbenzene | RefChem:468503 | 3-Chloro-4-iodotoluene

Standard CAS: 116632-42-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
116632-42-9
Multi CAS
No
Molecular Formula
C7H6ClI
Molecular Weight
252.480000
Exact Mass
251.920280
SMILES
CC1=CC(=C(C=C1)I)Cl
InChI
InChI=1S/C7H6ClI/c1-5-2-3-7(9)6(8)4-5/h2-4H,1H3
InChIKey
IFXSHBHXDHPWEO-UHFFFAOYSA-N
Synonyms
2-chloro-1-iodo-4-methylbenzene RefChem:468503 3-Chloro-4-iodotoluene Benzene, 2-chloro-1-iodo-4-methyl- MFCD00079734

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.14
Molar refractivity
48.91
TPSA
0.0000

LogP / Solubility

WLOGP
3.25
MLOGP
2.87
XLogP3
3.6
Consensus LogP
3.24
Log S (ESOL)
-3.95
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.98
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4
Class (SILICOS-IT)
Slightly 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)
-1.95

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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