Basic information
- CAS
288-16-4- Standard SMILES
c1cnsc1- InChIKey
ZLTPDFXIESTBQG-UHFFFAOYSA-N- Molecular formula
- C3H3NS
- Average molar mass
- 85.13 g/mol
- Monoisotopic mass
- 84.9986201
Overview
Isothiazole is a mancude organic heteromonocyclic parent, a monocyclic heteroarene and a member of 1,2-thiazoles.
Names & identifiers
- Preferred name
- Isothiazole
- IUPAC
- 1,2-thiazole
- English name
- Isothiazole
- Molecular formula
- C3H3NS
- Molecular weight
- 85.13
Names & synonyms
Isothiazole1,2-thiazole288-16-4UNII-38FAO1425038FAO14250CHEBI:35600DTXSID90182980RefChem:150035DTXCID30105471811-077-2InChI=1/C3H3NS/c1-2-4-5-3-1/h1-3ZLTPDFXIESTBQG-UHFFFAOYSA-N
Show more names
EOS-61208Isothiazole>288-16-4 IsothiazoleIsothiazole (6CI, 7CI, 8CI, 9CI, ACI)
2-azathiopheneMFCD000208181,2-thiazolIsothiazole>1,2-Thiazol288-16-4 IsothiazoleSCHEMBL2944SCHEMBL5679SCHEMBL22565
Database identifiers
- CAS
288-16-4- PubChem CID
- 67515
- DTXSID
DTXSID90182980- ChEMBL
CHEMBL2171712- ChEBI
CHEBI:35600- UNII
- 38FAO14250
- EC Number
- 811-077-2
- Nikkaji
- J102.085D
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 41.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 5
- Formal charge
- 0
- Complexity
- 30.1
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Thiazoles
SpringerMaterials Properties15N nuclear magnetic resonance spectrum
Physicochemical properties
- Melting point
- 176 °C · 176 °C (decomp)(Solv: water (7732-18-5))
- Boiling point
- 114 °C · 114°C(lit.)
- Density
- 1.1566 · 1.1566 (rough estimate)
- refractive index
- 1.528 to · 1.5280 to 1.5320
- storage temp.
- -20 °C · Sealed in dry,Store in freezer, under -20°C
- solubility
- Chloroform, Ethyl Acetate
- form
- Oil
- pka
- 4 · 4.00±0.12(Predicted)
- color
- Clear Colourless
- λmax
- 242 nm · 242nm(lit.)
- FDA UNII
- 38 FAO14250 · 38FAO14250
- Symbol(GHS)
- 7 · GHS07,GHS02
- Signal word
- Danger
- Hazard statements
- 319 · H319-H315-H225
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P210-P233-P240-P241-P242-P243-P280-P303+P361+P353-P370+P378-P403+P235-P501
- RIDADR
- 1993 · UN 1993 3/PG II
- HS Code
- 2934.1 · 2934.10.2000
- HazardClass
- 3 · 3
- PackingGroup
- II
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazards SummarySee 4-Methylthiazole. See Benzothiazole.
Hazard Classes and CategoriesFlam. Liq. 2 (100%)
Safety data
- ridadr
- UN 1993 3/PG II
- hs_code
- 2934.10.2000
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS02
- hazard_class
- 3
- packing_group
- II
- Hazard statements
- H319-H315-H225
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P210-P233-P240-P241-P242-P243-P280-P303+P361+P353-P370+P378-P403+P235-P501
Chemistry & industry
Applications
UsesIsothiazole, is a versatile building block that can be used in the synthesis of more complex compounds with biological activity such as the pharmaceutical drugs ziprasidone (Z485000), and perospirone (P288900).
Preparation methods
PreparationIsothiazole can be prepared by the reaction of propiolic aldehyde with sodium thiocyanate to first produce 3-thiocyanatoacrolein (NCSCH=CHCHO), which is then reacted with ammonia to obtain isothiazole.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
咸宁深蓝生物医药研发有限公司18171815831 · [email protected]
上海爱孜康医药研究有限公司18721109360 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Hebei Yanxi Chemical Co., Ltd.+86-17531190177 · [email protected]
郑州鸿晟医药科技有限公司0371-55695890 15637198702 · [email protected]
Syntechem Co.,Ltd[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
北京华威锐科化工有限公司0757-86329057 18934348241 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
上海德默医药科技有限公司400-021-7337 2355568890 · [email protected]
广东元丰化学试剂有限公司0751-2829979 13318593351 · [email protected]
欧利希（湖北）医药科技有限公司17316404525 17316404525 · [email protected]
南京圣亿来化工有限公司19951936396 · [email protected]
广东方信生物科技有限公司0751-2838688 13376594225 · [email protected]
上海相辉医药科技有限公司13761987713 · [email protected]
Pure Chemistry Scientific Inc.001-857-928-2050 or 1-888-588-9418 · [email protected]
上海隆盛化工有限公司58099637 13585536065 · [email protected]
杰达维（上海）医药科技发展有限公司/J & W PharmLab021-64340559 · [email protected]
上海竺钥化工有限公司021-33559231 18964673308 · [email protected]
上海珂华生物科技有限公司021-60455363 18019463053 · [email protected]
北京伊诺凯科技有限公司15652467323 · [email protected]
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
武汉泰凯塞科技有限公司027-86697669 13986148687 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
上海卡洛化学有限公司21-33526724 18930996265 · [email protected]
Hubei Datong Bio-Chemical Technology Co.,Ltd027-87666700 · [email protected]
晟斯化工科技（上海）有限公司+86 13590492756 · [email protected]
Labnetwork lnc.+86-27-50766799 +86-18062016861 · [email protected]
上海默达医药科技有限公司+86 (0)21 51320687 51371369 1744605818
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上海寰川实业有限公司021-61478794 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
湖北巨胜科技有限公司027-59599241 18871490274 · [email protected]
深圳振强药物研发有限公司+86-0755-66853366 +86-13670046396 · [email protected]
江苏明化合晟生物科技有限公司0519-85170101 · [email protected]
江苏倍达医药科技有限公司0512-63009836 18994340901 · [email protected]
成都佶安特生物医药科技有限公司请加QQ询价,电话不报价 · [email protected]
诺尔凯立科技有限公司86-(0)21-31261262 373522135 · [email protected]
盐城希曼生物科技有限公司0515-88280676; 18921872653
厦门志信化学有限公司+86-5922680277 +86-13806087780 · [email protected]
广东翁江化学试剂有限公司0751-2886766 13927870850 · [email protected]
艾吉析科技（上海）有限公司17721401538;17717235263 17721401538 · [email protected]
上海博景化工有限公司021-37199966 13681836088 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
Additional notes
DefinitionChEBI: Isothiazole is a mancude organic heteromonocyclic parent, a monocyclic heteroarene and a member of 1,2-thiazoles.
Related reactions
12 records
Compound notes
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