Introduction：Basic information about CAS 3414-94-6|5-phenyl-4h-1,2,4-triazole-3-thiol, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.
| Common Name | 5-phenyl-4h-1,2,4-triazole-3-thiol |
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| CAS Number | 3414-94-6 | Molecular Weight | 177.22600 |
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| Density | 1.39g/cm3 | Boiling Point | 267.8ºC at 760mmHg |
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| Molecular Formula | C8H7N3S | Melting Point | 254-255°C |
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| MSDS | / | Flash Point | 115.8ºC |
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Names
| Name | 5-phenyl-1,2-dihydro-1,2,4-triazole-3-thione |
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| Synonym | More Synonyms |
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Chemical & Physical Properties
| Density | 1.39g/cm3 |
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| Boiling Point | 267.8ºC at 760mmHg |
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| Melting Point | 254-255°C |
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| Molecular Formula | C8H7N3S |
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| Molecular Weight | 177.22600 |
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| Flash Point | 115.8ºC |
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| Exact Mass | 177.03600 |
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| PSA | 80.37000 |
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| LogP | 1.76040 |
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| Index of Refraction | 1.731 |
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| InChIKey | JRLMMJNORORYPO-UHFFFAOYSA-N |
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| SMILES | S=c1nc(-c2ccccc2)[nH][nH]1 |
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Toxicological Information
CHEMICAL IDENTIFICATION - RTECS NUMBER :
- XZ5351000
- CHEMICAL NAME :
- 1H-1,2,4-Triazole-3-thiol, 5-phenyl-
- CAS REGISTRY NUMBER :
- 3414-94-6
- LAST UPDATED :
- 199201
- DATA ITEMS CITED :
- 2
- MOLECULAR FORMULA :
- C8-H7-N3-S
- MOLECULAR WEIGHT :
- 177.24
- WISWESSER LINE NOTATION :
- T5MN DNJ CSH ER
HEALTH HAZARD DATAACUTE TOXICITY DATA - TYPE OF TEST :
- LD05 - Lethal Dose
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 790 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- JMCMAR Journal of Medicinal Chemistry. (American Chemical Soc., Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC 20037) V.6- 1963- Volume(issue)/page/year: 9,42,1966
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 320 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- CPBTAL Chemical and Pharmaceutical Bulletin. (Japan Pub. Trading Co., USA, 1255 Howard St., San Francisco, CA 94103) V.6- 1958- Volume(issue)/page/year: 38,2595,1990
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Safety Information
| Hazard Codes | Xi: Irritant; |
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| Risk Phrases | R36/37/38 |
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| Safety Phrases | S26-S36 |
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| WGK Germany | 3 |
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| RTECS | XZ5351000 |
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| HS Code | 2933990090 |
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Customs
| HS Code | 2933990090 |
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| Summary | 2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0% |
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Synonyms
| 3-phenyl-1H-1,2,4-triazole-5-thiol |
| 3-Phenyl-1,2,4-triazole-5-thiol hydrate |
| 3-phenyl-5-mercapto-4H-1,2,4-triazole |
| MFCD00051814 |
| 3-phenyl-5-mercapto-1,2,4-triazole |
| 3-mercapto-5-phenyl-1,2,4-triazole |
| 5-phenyl-4h-[1,2,4]triazole-3-thiol |
| 5-phenyl-4H-1,2,4-triazol-3-yl hydrosulfide |
| 5-phenyl-4H-1,2,4-triazol-3-thiol |
| 5-Phenyl-1H-1,2,4-triazole-3-thiol |
| 3-Phenyl-1,2,4-triazole-5-thiol |
| 3-Mercapto-5-phenyl-s-triazole |
| 5-Phenyl-s-triazole-3-thiol |
| 5-PHENYL-4H-1,2,4-TRIAZOLE-3-THIOL |
