CAS RN: 1000350-12-8
(3,4-Dimethyl-phenyl)-methanesulfonyl chloride
Product Availability
Choose a grade to view its available package options.
3 package records0 with current stock1 grade group
- Product code: SSC-000174
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: 0.25g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
1000350-12-8 / (3,4-dimethylphenyl)methanesulfonyl chloride
(3,4-dimethylphenyl)methanesulfonyl chloride | 1000350-12-8 | DTXSID10656496
Basic Information
CAS
1000350-12-8
Multi CAS
No
Molecular Formula
C9H11ClO2S
Molecular Weight
218.700000
Exact Mass
218.016829
SMILES
CC1=C(C=C(C=C1)CS(=O)(=O)Cl)C
InChI
InChI=1S/C9H11ClO2S/c1-7-3-4-9(5-8(7)2)6-13(10,11)12/h3-5H,6H2,1-2H3
InChIKey
TZWXEACSEOFCPJ-UHFFFAOYSA-N
Synonyms
(3,4-dimethylphenyl)methanesulfonyl chloride
1000350-12-8
DTXSID10656496
RefChem:1050068
DTXCID10607246
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
54.39
TPSA
34.14
LogP / Solubility
WLOGP
2.37
MLOGP
2.09
XLogP3
2.6
Consensus LogP
2.35
Log S (ESOL)
-2.9
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.29
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)
-2.37
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
Customers Also Viewed
-
(R)-3-(2-AMino-phenylaMino)-pyrrolidine-1-carboxylic acid tert-butyl ester
- CAS RN: 1000370-80-8
- Product Code: starshine_CAS1000370-80-8
- Purity/Analytical method: >99.0%
-
-
1H-Indazole-6-carboxylic acid, 5-aMino-, Methyl ester
- CAS RN: 1000373-79-4
- Product Code: SSC-000177
-
2-AMINO-3,5,7,8-TETRAHYDRO-4-OXO-PYRIDO[4,3-D]PYRIMIDINE-6(4H)-CARBOXYLIC ACID 1,1-DIMETHYLETHYL ESTER
- CAS RN: 1000386-01-5
- Product Code: SSC-000178
-
-
1,2-Bis((2S,5S)-2,5-diisopropylphospholano)benzene(cyclooctadiene)rhodium(I) tetrafluoroborate
- CAS RN: 1000393-36-1
- Product Code: starshine_CAS1000393-36-1
- Purity/Analytical method: >99.0%
![CAS 1000386-01-5 2-AMINO-3,5,7,8-TETRAHYDRO-4-OXO-PYRIDO[4,3-D]PYRIMIDINE-6(4H)-CARBOXYLIC ACID 1,1-DIMETHYLETHYL ESTER molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1000386-01-5.gif)
