N-tert-Butyl-2-benzothiazolesulfenamide
- Iupac Name：N-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-2-amine
- CAS No.: 95-31-8
- Molecular Weight：238.37200
- Modify Date.: 2022-11-25 02:15
- Introduction:
DryPowder; DryPowder, PelletsLargeCrystals; OtherSolid; PelletsLargeCrystals
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1. Names and Identifiers
- 1.1 Name
- N-tert-Butyl-2-benzothiazolesulfenamide
- 1.2 Synonyms
2-(tert-Butylaminothio)benzothiazole 2-[(tert-Butylamino)sulfanyl]-1,3-benzothiazole 2-Benzothiazolesulfenamide, N- (1,1-dimethylethyl)- 2-Benzothiazolesulfenamide, N-(1,1-dimethylethyl)- 2-Benzothiazolesulfenamide, N-tert-butyl- Accel bns accelbns accelerator(ns) EINECS 202-409-1 MFCD00022873 N-(1,3-Benzothiazol-2-ylsulfanyl)-2-methyl-2-propanamine N-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-2-amine N-(1,3-benzothiazol-2-ylthio)-2-methylpropan-2-amine N-t-Butyl-2-benzothioazole sulfenamide N-t-Butyl-O-benzothiazole-2-sulfenamide S-Benzothiazol-2-yl-N-tert-butyl-thiohydroxylamine TBBS
- 1.3 CAS No.
- 95-31-8
- 1.4 CID
- 7230
- 1.5 EINECS(EC#)
- 202-409-1
- 1.6 Molecular Formula
- C11H14N2S2 (isomer)
- 1.7 Inchi
- InChI=1S/C11H14N2S2/c1-11(2,3)13-15-10-12-8-6-4-5-7-9(8)14-10/h4-7,13H,1-3H3
- 1.8 InChkey
- IUJLOAKJZQBENM-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- CC(C)(C)NSC1=NC2=CC=CC=C2S1
- 1.10 Isomers Smiles
- CC(C)(C)NSC1=NC2=CC=CC=C2S1
2. Properties
- 2.1 Density
- 1,29 g/cm3
- 2.1 Melting point
- 105°C
- 2.1 Boiling point
- 344.1oC at 760 mmHg
- 2.1 Refractive index
- 1.642
- 2.1 Flash Point
- 165°C
- 2.1 Precise Quality
- 238.06000
- 2.1 PSA
- 78.46000
- 2.1 logP
- 4.08240
- 2.1 Storage
- Ambient temperatures.
- 2.2 Color/Form
- LIGHT BUFF POWDER OR FLAKES; SOMETIMES COLORED BLUE
- 2.3 pKa
- 1.25±0.70(Predicted)
- 2.4 Water Solubility
- SOL IN MOST ORG SOLVENTS
- 2.5 StorageTemp
- Keep in dark place,Sealed in dry,Room Temperature
3. Use and Manufacturing
- 3.1 GHS Classification
- Signal: Warning
GHS Hazard Statements
Aggregated GHS information provided by 178 companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
H317 (99.44%): May cause an allergic skin reaction [Warning Sensitization, Skin]
H400 (66.29%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
H410 (85.96%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.
Precautionary Statement Codes
P261, P272, P273, P280, P302+P352, P321, P333+P313, P363, P391, and P501
- 3.2 Methods of Manufacturing
- OXIDATIVE COUPLING OF 2-MERCAPTOBENZOTHIAZOLE & T-BUTYLAMINE USING EITHER SODIUM HYPOCHLORITE OR CHLORINE GAS & AIR
4. Safety and Handling
- 4.1 Hazard Codes
- Xi
- 4.1 Risk Statements
- R43; R53
- 4.1 Safety Statements
- S36-S45-S61
- 4.1 Packing Group
- III
- 4.1 Hazard Class
- 9
- 4.1 Hazard Declaration
- H317
- 4.1 DisposalMethods
- SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.
- 4.2 RIDADR
- 3077
- 4.2 Caution Statement
- P260, P261, P272, P273, P280, P302+P352, P314, P321, P333+P313, P363, P391, P501
- 4.2 RTECS
- DL6200000
- 4.2 Report
-
Reported in EPA TSCA Inventory.
- 4.3 Safety
-
Safety Information of N-tert-Butyl-2-benzothiazosulfenamide (CAS NO. 95-31-8):
Risk Statements: 43-53
R43:May cause sensitization by skin contact
R53:May cause long-term adverse effects in the aquatic environment
Safety Statements: 36-45-61
S36:Wear suitable protective clothing
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
S61:Avoid release to the environment. Refer to special instructions / safety data sheets
RIDADR: 3077
RTECS: DL6200000
HazardClass: 9
PackingGroup III
Poison by intravenous route. Low toxicity by ingestion. Mutation data reported. When heated to decomposition it emits very toxic fumes of NOx and SOx.
- 4.4 Specification
-
? N-tert-Butyl-2-benzothiazosulfenamide?with cas registry number of 95-31-8 is also called?2-Benzothiazolesulfenamide, N-(1,1-dimethylethyl)- ; 2-Benzothiazolesulfenamide, N-tert-butyl- ; Benzothiazolesulfenamide, N-(1,1-dimethylethyl)- (9CI) ; N-tert-Butylbenzothiazole-2-sulphenamide .
- 4.5 Toxicity
-
| 1. |
??? |
mma-mus:lym 40?mg/L
|
??? |
ENMUDM ?? Environmental Mutagenesis. 5 (1983),193. |
| 2. |
??? |
otr-mus:emb 35?mg/L
|
??? |
ENMUDM ?? Environmental Mutagenesis. 5 (1983),193. |
| 3. |
??? |
orl-rat LDLo:7940?mg/kg
|
??? |
JACTDZ ?? Journal of the American College of Toxicology. 1 (1990),104. |
| 4. |
??? |
ipr-mus LD50:5?g/kg
|
??? |
IPSTB3 ?? International Polymer Science and Technology. 3 (1976),93. |
| 5. |
??? |
ivn-mus LD50:180?mg/kg
|
??? |
CSLNX* ?? U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) NX#02241 . |
5. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Skin sensitization, Category 1B
Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1
Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1
2.2 GHS label elements, including precautionary statements
| Pictogram(s) |   |
| Signal word | Warning |
| Hazard statement(s) | H317 May cause an allergic skin reaction H410 Very toxic to aquatic life with long lasting effects |
| Precautionary statement(s) | |
| Prevention | P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P272 Contaminated work clothing should not be allowed out of the workplace. P280 Wear protective gloves/protective clothing/eye protection/face protection. P273 Avoid release to the environment. |
| Response | P302+P352 IF ON SKIN: Wash with plenty of water/... P333+P313 If skin irritation or rash occurs: Get medical advice/attention. P321 Specific treatment (see ... on this label). P362+P364 Take off contaminated clothing and wash it before reuse. P391 Collect spillage. |
| Storage | none |
| Disposal | P501 Dispose of contents/container to ... |
2.3 Other hazards which do not result in classification
none
6. Synthesis Route
95-31-8Total: 3 Synthesis Route
8. Other Information
- 8.0 Disposal Methods
- SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.
- 8.1 Mesh Entry Terms
- N-tert-butyl-2-benzothiazolesulfenamide
- 8.2 Production
- 10,000,000 - 50,000,000 lb|(1979) PROBABLY GREATER THAN 1.36X10+6 GRAMS|(1981) PROBABLY GREATER THAN 9.08X10+5 GRAMS|>45,000 kg in 1977
- 8.3 Manufacturing Info
- Plastic material and resin manufacturing|2-Benzothiazolesulfenamide, N-(1,1-dimethylethyl)-: ACTIVE
9. Computational chemical data
- Molecular Weight: 238.37200g/mol
- Molecular Formula: C11H14N2S2
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 238.05984080
- Monoisotopic Mass: 238.05984080
- Complexity: 215
- Rotatable Bond Count: 3
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Topological Polar Surface Area: 78.5
- Heavy Atom Count: 15
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADccBzAABgAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHAQQQAAADIiBVgAywbJIEAikASRiRACD8aBhCjhImDwwZJgIIKLgkZGEIAhgkABIyAcQAAAAAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==
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