Basic information
- CAS
53454-43-6- Standard SMILES
O=C1CCSc2ccccc2N1- InChIKey
VNUDPFLTWOKTKQ-UHFFFAOYSA-N- Molecular formula
- C9H9NOS
- Average molar mass
- 179.24 g/mol
- Monoisotopic mass
- 179.04048508
Names & identifiers
- Preferred name
- 2,3-Dihydro-1,5-benzothiazepin-4(5H)-one
- IUPAC
- 3,5-dihydro-2H-1,5-benzothiazepin-4-one
- English name
- 2-thia-6-azabicyclo[5.4.0]undeca-7,9,11-trien-5-one
- Molecular formula
- C9H9NOS
- Molecular weight
- 179.24
Names & synonyms
53454-43-62,3-Dihydro-1,5-benzothiazepin-4(5H)-one1,5-Benzothiazepin-4(5H)-one, 2,3-dihydro-F1BZY09GXANSC 75690BRN 0145791UNII-F1BZY09GXANSC-75690DTXSID802016194-27-00-02753 (Beilstein Handbook Reference)4-OXO-2,3,4,5-TETRAHYDROBENZO(B)(1,4)THIAZEPINERefChem:81660
Show more names
4-Oxo-2,3,4,5-tetrahydrobenzo[b][1,5]thiazepine2-thia-6-azabicyclo[5.4.0]undeca-7,9,11-trien-5-one
DTXCID60124110611-001-6VNUDPFLTWOKTKQ-UHFFFAOYSA-N3,5-dihydro-2H-1,5-benzothiazepin-4-one2,3,4,5-Tetrahydro-1,5-benzothiazepin-4-one2,3-dihydrobenzo[b][1,4]thiazepin-4(5H)-oneMFCD000307591,5-Benzothiazepin-4(5H)-one,2,3-dihydro-
Database identifiers
- CAS
53454-43-6- PubChem CID
- 96471
- DTXSID
DTXSID80201619- UNII
- F1BZY09GXA
- EC Number
- 611-001-6
- Nikkaji
- J65.520A
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 183
Physicochemical properties
- Melting point
- 217 · 217-218℃
- Boiling point
- 365 ℃ · 365℃
- Density
- 1.227 · 1.227
- Flash point
- 175 ℃ · 175℃
- storage temp.
- Room Temperature, under inert atmosphere
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Solid
- color
- White to Off-White
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 1 BZY09GXA · F1BZY09GXA
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H335-H319-H302
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501
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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H335-H319-H302
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers18 total
武汉敬康恩生物医药科技有限公司13720134139 086-15871494362 13720134139 · [email protected]
郑州汇聚化工有限公司13393710386 · [email protected]
Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]
欧利希（湖北）医药科技有限公司17316404525 17316404525 · [email protected]
上海平创化工科技有限公司15001988657 15802146997 · [email protected]
NANJING YINGWEN BIOTECHNOLOGY CO LTD+8613382787392 · [email protected]
泰州市众致生物科技有限公司[email protected] 15066129350 · [email protected]
北京康睿智科技有限公司18911799491 · [email protected]
Wuhan Jingkang en Biomedical Technology Co., Ltd+86-0086-13720134139 · [email protected]
艾吉析科技（上海）有限公司17717235263 17717235263 · [email protected]
上海超岚化工科技中心QQ：65489617 13301690235 · [email protected]
菏泽开发区创蠡化工科技有限公司0530-+86-530-529 6766，+86-15666160102 15666160102 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 13913916777 · [email protected]
ATK CHEMICAL COMPANY LIMITED+undefined-21-51877795 · [email protected]
常州非凡医药科技有限公司0519-82111935 15195055733 · [email protected]
南京康满林化工实业有限公司025-83697070 13770331960 · [email protected]
重庆卡兰医药有限公司[email protected]
上海相辉医药科技有限公司13611835272 13611835272 · [email protected]
Related reactions
1 records
Compound notes
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