Basic information
- CAS
1531-77-7- Standard SMILES
O=C1c2ccccc2CSc2ccccc21- InChIKey
JGJDEWXZEIHBNW-UHFFFAOYSA-N- Molecular formula
- C14H10OS
- Average molar mass
- 226.3 g/mol
- Monoisotopic mass
- 226.04523611
Names & identifiers
- Preferred name
- Dibenzo[b,e]thiepin-11(6H)-one
- IUPAC
- 6H-benzo[c][1]benzothiepin-11-one
- English name
- Dibenzo[b,e]thiepin-11(6H)-one
- Molecular formula
- C14H10OS
- Molecular weight
- 226.29
Names & synonyms
Dibenzo[b,e]thiepin-11(6H)-one1531-77-7Dibenzo(b,e)thiepin-11(6H)-oneEINECS 216-241-1DTXSID50165219RefChem:132818DTXCID7087710216-241-16,11-Dihydrodibenzo[b,e]thiepin-11-oneHomothioxanthone6H-benzo[c][1]benzothiepin-11-oneMFCD02093738
Show more names
DothiepinoneDosulepin Impurity BDothiepin EP Impurity BDosulepin EP Impurity BMercaptopurine Impurity 9-13C211-Oxo-6,11-dihydrodibenzo thiepin
6,11-Dihydrodibenzo(b,e)thiepin-11-oneAS-50240SY037757O11519EN300-6759325Dibenz[b,e]thiepin-11(6H)-oneDosulepin Hydrochloride Imp. B (EP); Dosulepin Imp. B (EP); Dibenzo[b,e]thiepin-11(6H)-one; Dosulepin Hydrochloride Impurity B; Dosulepin Impurity B1-Oxo-6,11-dihydrodibenzo[b,e]thiepin
Database identifiers
- CAS
1531-77-7- PubChem CID
- 73741
- DTXSID
DTXSID50165219- UNII
- 6U28WH7DFM
- EC Number
- 216-241-1
- Nikkaji
- J206.753F
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 42.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 276
Physicochemical properties
- Melting point
- 86 · 86-88 °C(lit.)
- Boiling point
- 175 · 175-180°C 1mm
- Density
- 1.1989 · 1.1989 (rough estimate)
- refractive index
- 1.57 · 1.5700 (estimate)
- Flash point
- 175 · 175-180°C/1mm
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- form
- solid
- InChI
- InChI=1S/C14H10OS/c15-14-11-6-2-1-5-10(11)9-16-13-8-4-3-7-12(13)14/h1-8H,9H2
- InChIKey
- JGJDEWXZEIHBNW-UHFFFAOYSA-N
- SMILES
- S1CC2=CC=CC=C2C(=O)C2=CC=CC=C12
- CAS DataBase Reference
- 1531 · 1531-77-7(CAS DataBase Reference)
- NIST Chemistry Reference
- -11 · Dibenzo[b,e]thiepin-11(6H)-one(1531-77-7)
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 37 · 37/39-26
- WGK Germany
- 3 · 3
- HS Code
- 2930.9 · 2930.90.2900
- Storage Class
- 11 · 11 - Combustible Solids
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 33.3% (4 of 12) of reports.
Warning
H315 (58.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (58.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 12 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 4 of 12 reports by companies.；There are 5 notifications provided by 8 of 12 reports by companies with hazard statement code(s).；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. For more detailed information, please visit ECHA C&L website.
Hazard information
Regulatory InformationStatus: Active Update: 19-07-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/21040
Hazard Classes and CategoriesSkin Irrit. 2 (58.3%)；Eye Irrit. 2A (58.3%)；STOT SE 3 (50%)
Regulatory information
Regulatory InformationStatus: Active Update: 19-07-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/21040
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 2930.90.2900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 37/39-26
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H335-H315-H319
- REACH Registrations
- Active
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
UsesHomothioxanthone is used to inhibit dengue virus replication.
Uses6,11-Dihydrodibenzo[b,e]thiepin-11-one may be used as a starting reagent in the synthesis of 6,11-dihydrodibenzo[b,e]thiepin-11-one 5,5-dioxide.
General Description6,11-Dihydrodibenzo[b,e]thiepin-11-one is an organic building block. Its density is 1.2151g/ml at 25°C.
Upstream & downstream products
Upstream raw materials
Suppliers93 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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Hangzhou Collab Medicine Co.,Ltd.+86-15936229464 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
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Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
常州安奈凯医药科技有限公司+86-0519-8359-8696 · [email protected]
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Related reactions
8 records
Compound notes
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