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CAS 1211516-98-1 (3-chloro-4-fluorophenyl)methanesulfonyl chloride molecular structure lightbox
CAS RN: 1211516-98-1

(3-chloro-4-fluorophenyl)methanesulfonyl chloride

  • Product code: SSC-022551
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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: 1g
  • 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 1211516-98-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1211516-98-1 / (3-chloro-4-fluorophenyl)methanesulfonyl chloride

(3-CHLORO-4-FLUOROPHENYL)METHANESULFONYL CHLORIDE | RefChem:400076 | 866-306-9

Standard CAS: 1211516-98-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1211516-98-1
Multi CAS
No
Molecular Formula
C7H5Cl2FO2S
Molecular Weight
243.080000
Exact Mass
241.937134
SMILES
C1=CC(=C(C=C1CS(=O)(=O)Cl)Cl)F
InChI
InChI=1S/C7H5Cl2FO2S/c8-6-3-5(1-2-7(6)10)4-13(9,11)12/h1-3H,4H2
InChIKey
UQJBTVUJRRGUTO-UHFFFAOYSA-N
Synonyms
(3-CHLORO-4-FLUOROPHENYL)METHANESULFONYL CHLORIDE RefChem:400076 866-306-9 SCHEMBL4777793 LYB51698

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
49.89
TPSA
34.14

LogP / Solubility

WLOGP
2.55
MLOGP
2.25
XLogP3
2.6
Consensus LogP
2.47
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.59
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)
-2.39

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P260, P261, P264, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P363, P403+P233, P405, and P501

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