7-Methoxy-1,4-benzothiazin-3(4H)-one
Basic information
- CAS
22726-30-3- Standard SMILES
COc1ccc2c(c1)SCC(=O)N2- InChIKey
ZITGVVWIRFDIBZ-UHFFFAOYSA-N- Molecular formula
- C9H9NO2S
- Average molar mass
- 195.24 g/mol
- Monoisotopic mass
- 195.0353997
Names & identifiers
- Preferred name
- 7-Methoxy-1,4-benzothiazin-3(4H)-one
- IUPAC
- 7-methoxy-4H-1,4-benzothiazin-3-one
- English name
- 7-Methoxy-1,4-benzothiazin-3-one
- Molecular formula
- C9H9NO2S
- Molecular weight
- 195.24
Names & synonyms
7-Methoxy-1,4-benzothiazin-3(4H)-oneRefChem:546645622-604-922726-30-37-Methoxy-1,4-benzothiazin-3-one7-methoxy-2H-benzo[b][1,4]thiazin-3(4H)-one7-methoxy-4H-1,4-benzothiazin-3-one7-methoxy-2H-1,4-benzothiazin-3(4H)-oneMFCD02660686CHEMBL1038797-methoxy-2H,4H-benzo[e]1,4-thiazin-3-oneNSC718741
Show more names
7-methoxy-1,4-benzothiazine-3-(4H)-one7-Methoxy-1,4-Benzothiazine-3-One7-Methoxy-1,4-benzothiazin-3-one>7-METHOXY-1,4-BENZOTHIAZIN-3(4H)-ONE7-Methoxy-2H-benzo[b][1,4]thiazin-3(4H)7-METHOXY 2H[1,4]BENZOTHIAZIN 3(4H)-ONE2H-1,4-Benzothiazin-3(4H)-one, 7-methoxy-
SCHEMBL3073801SCHEMBL15631693DTXSID30328042ZITGVVWIRFDIBZ-UHFFFAOYSA-NKST-1A2873BDBM50601988SBB071471AKOS015889620
Database identifiers
- CAS
22726-30-3- PubChem CID
- 403666
- DTXSID
DTXSID30328042- ChEMBL
CHEMBL103879- EC Number
- 622-604-9
- Nikkaji
- J1.076.889F
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 210
Physicochemical properties
- Melting point
- 183 · 183-187 °C(lit.)
- Boiling point
- 395.7 · 395.7±42.0 °C(Predicted)
- Density
- 1.282 · 1.282±0.06 g/cm3(Predicted)
- storage temp.
- Store at room temperature
- solubility
- soluble in Methanol
- form
- powder to crystal
- pka
- 12.41 · 12.41±0.20(Predicted)
- color
- White to Orange to Green
- InChI
- 1S/C9H9NO2S/c1-12-6-2-3-7-8(4-6)13-5-9(11)10-7/h2-4H,5H2,1H3,(H,10,11)
- InChIKey
- ZITGVVWIRFDIBZ-UHFFFAOYSA-N
- SMILES
- COc1ccc2NC(=O)CSc2c1
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 317 · H317
- Precautionary statements
- 280 · P280
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 43 · 43
- Safety Statements
- 36 · 36/37
- WGK Germany
- 3 · 3
- HS Code
- 2934999090 · 2934999090
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 1 · Skin Sens. 1
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
H317 (90.7%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 43 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Sens. 1 (90.7%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- hs_code
- 2934999090
- risk_code
- 43
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 36/37
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H317
- Hazard Classifications
- Skin Sens. 1
- Precautionary statements
- P280
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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