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| CAS No.: | 842-00-2 |
|---|---|
| Name: | 4-Ethylsulfonylnaphthanele-1-sulfonamide |
| Molecular Structure: | |
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| Formula: | C12H13 N O4 S2 |
| Molecular Weight: | 299.372 |
| Synonyms: | 4-(Ethylsulfonyl)naphthalene-1-sulfonamide |
| Density: | 1.42g/cm3 |
| Boiling Point: | 571.6°C at 760 mmHg |
| Flash Point: | 299.5°C |
| Solubility: | 113mg/L(cold water) |
| Safety: | Questionable carcinogen with experimental carcinogenic, neoplastigenic, and tumorigenic data. Mutation data reported. When heated to decomposition it emits very toxic fumes of NOx and SOx. |
| PSA: | 111.06000 |
| LogP: | 4.14270 |
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Chemistry
Molecule structure of 4-(Ethylsulfonyl)-1-naphthalene sulfonamide (CAS NO.842-00-2) :
IUPAC Name: 4-ethylsulfonylnaphthalene-1-sulfonamide
Molecular Weight: 299.36592 g/mol
Molecular Formula: C12H13NO4S2
Density: 1.42 g/cm3
Boiling Point: 571.6 °C at 760 mmHg
Flash Point: 299.5 °C
Molar Volume: 210.7 cm3
Polarizability: 29.66*10-24 cm3
Surface Tension: 55.7 dyne/cm
Enthalpy of Vaporization: 85.7 kJ/mol
log P (octanol-water): 1.24
Water Solubility: 96.1 mg/L
Vapor Pressure: 1.54E-09 mm Hg
Henry's Law Constant: 1.27E-11 atm-m3/mole
Atmospheric OH Rate Constant: 8.44E-12 cm3/molecule-sec
XLogP3: 1.2
H-Bond Donor: 1
H-Bond Acceptor: 5
Rotatable Bond Count: 3
Exact Mass: 299.028599
MonoIsotopic Mass: 299.028599
Topological Polar Surface Area: 94.3
Heavy Atom Count: 19
Complexity: 515
Canonical SMILES: CCS(=O)(=O)C1=CC=C(C2=CC=CC=C21)S(=O)(=O)N
InChI: InChI=1S/C12H13NO4S2/c1-2-18(14,15)11-7-8-12(19(13,16)17)10-6-4-3-5-9(10)11/h3-8H,2H2,1H3,(H2,13,16,17)
InChIKey of 4-(Ethylsulfonyl)-1-naphthalene sulfonamide (CAS NO.842-00-2): BLQOLXMZXQXGOL-UHFFFAOYSA-N
Toxicity Data With Reference
| 1. | dns-mus-orl 20 mg/kg | BIJOAK Biochemical Journal. 111 (1969),12P. | ||
| 2. | oms-mus-orl 20 mg/kg | BIJOAK Biochemical Journal. 111 (1969),12P. | ||
| 3. | cyt-mus-orl 40 mg/kg | CTKIAR Cell and Tissue Kinetics. 2 (1969),249. | ||
| 4. | orl-mus TDLo:4200 mg/kg/50W-C:CAR | BJCAAI British Journal of Cancer. 23 (1969),772. | ||
| 5. | orl-mus TD:440 mg/kg/52W-C:NEO | JNCIAM Journal of the National Cancer Institute. 51 (1973),2007. |
Safety Profile
Questionable carcinogen with experimental carcinogenic, neoplastigenic, and tumorigenic data. Mutation data reported. When heated to decomposition it emits very toxic fumes of NOx and SOx.
Specification
4-(Ethylsulfonyl)-1-naphthalene sulfonamide (CAS NO.842-00-2) is also called 4-(Ethylsulfonyl)-1-naphthalenesulfonamide ; 4-11-00-00615 (Beilstein Handbook Reference) ; 4-Ethylsulphonylnaphthalene-1-sulfonamide ; BRN 2153432 ; CCRIS 1566 ; ENS ; 1-Naphthalenesulfonamide, 4-(ethylsulfonyl)- ; 4-Ethylsulfonylnaphthalene-1-sulfonamide .