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Molecule
Aramite
CAS: 140-57-8 · C15H23ClO4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 140-57-8
- Molecular Formula
- C15H23ClO4S
- Molecular Mass
- 334.87 g/mol
Identifiers
CAS Registry Number
140-57-8
SMILES
CC(COc1ccc(C(C)(C)C)cc1)OS(=O)OCCCl
InChI Key
YKFRAOGHWKADFJ-UHFFFAOYSA-N
InChI
InChI=1S/C15H23ClO4S/c1-12(20-21(17)19-10-9-16)11-18-14-7-5-13(6-8-14)15(2,3)4/h5-8,12H,9-11H2,1-4H3
Names and Synonyms
- Aramite Synonym
- Sulfurous acid, 2-chloroethyl 2-[4-(1,1-dimethylethyl)phenoxy]-1-methylethyl ester Synonym
- Sulfurous acid, 2-(p-tert-butylphenoxy)-1-methylethyl 2-chloroethyl ester Synonym
- Ethanol, 2-chloro-, 2-(p-tert-butylphenoxy)-1-methylethyl sulfite Synonym
- 88R Synonym
- Aramite Synonym
- 2-(p-tert-Butylphenoxy)isopropyl 2-chloroethyl sulfite Synonym
- 2-(p-tert-Butylphenoxy)-1-methylethyl 2-chloroethyl sulfite Synonym
- CES Synonym
- β-Chloroethyl-β′-(p-tert-butylphenoxy)-α′-methylethyl sulfite Synonym
- Niagaramite Synonym
- Ortho-Mite Synonym
- Aramit Synonym
- NSC 404155 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 334.87 g/mol | CAS Common Chemistry |
| 334.8650000000001 g/mol | RDKit | |
| 334.865 g/mol | RDKit | |
| 334.855 g/mol | chempirical lib | |
| Density | 1.15 g/cm³ | CAS Common Chemistry |
| 1.145 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=S(OCCCl)OC(C)COC1=CC=C(C=C1)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H23ClO4S/c1-12(20-21(17)19-10-9-16)11-18-14-7-5-13(6-8-14)15(2,3)4/h5-8,12H,9-11H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YKFRAOGHWKADFJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -31.7 °C | CAS Common Chemistry |
| Name | Aramite | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.760000000000005 Ų | RDKit |
| 44.76 Ų | RDKit | |
| LogP | 3.6021000000000027 | RDKit |
| 3.6021 | RDKit | |
| Molar Refractivity | 85.99840000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 334.10055789600005 g/mol | RDKit |
| Boiling Point | 175 °C @ 0.1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 334.87 g/mol; density = 1.150 g/mL. Edit any field — others recompute live.
