Basic information
- CAS
30322-02-2- Standard SMILES
Cc1ccc2c(c1)SCC(=O)N2- InChIKey
ODJQMWDFNLNCTM-UHFFFAOYSA-N- Molecular formula
- C9H9NOS
- Average molar mass
- 179.24 g/mol
- Monoisotopic mass
- 179.04048508
Names & identifiers
- Preferred name
- 7-Methyl-1,4-benzothiazin-3(4H)-one
- IUPAC
- 7-methyl-4H-1,4-benzothiazin-3-one
- English name
- 7-Methyl-1,4-benzothiazin-3-one
- Molecular formula
- C9H9NOS
- Molecular weight
- 179.24
Names & synonyms
7-Methyl-1,4-benzothiazin-3(4H)-oneRefChem:546756622-434-530322-02-27-Methyl-1,4-benzothiazin-3-one7-methyl-2H-1,4-benzothiazin-3(4H)-one7-methyl-2H-benzo[b][1,4]thiazin-3(4H)-one7-methyl-4H-1,4-benzothiazin-3-one2H-1,4-Benzothiazin-3(4H)-one, 7-methyl-MFCD02660690CHEMBL45914067-Methyl-1,4-benzothiazine-3-one
Show more names
7-METHYL 2H[1,4]BENZOTHIAZIN 3(4H)-ONE
7-methyl-2H,4H-benzo[e]1,4-thiazin-3-oneSCHEMBL279937SCHEMBL3065100DTXSID00351049ODJQMWDFNLNCTM-UHFFFAOYSA-NBDBM50534971SBB037930AKOS005062060
Database identifiers
- CAS
30322-02-2- PubChem CID
- 689104
- DTXSID
DTXSID00351049- ChEMBL
CHEMBL4591406- EC Number
- 622-434-5
Properties
Computed structural properties
- XLogP
- 1.8
- 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
- 195
Physicochemical properties
- Melting point
- 207 · 207-209 °C(lit.)
- Boiling point
- 364.5 · 364.5±42.0 °C(Predicted)
- Density
- 1.24 · 1.240±0.06 g/cm3(Predicted)
- pka
- 13.06 · 13.06±0.20(Predicted)
- form
- powder to crystal
- color
- White to Almost white
- InChI
- 1S/C9H9NOS/c1-6-2-3-7-8(4-6)12-5-9(11)10-7/h2-4H,5H2,1H3,(H,10,11)
- InChIKey
- ODJQMWDFNLNCTM-UHFFFAOYSA-N
- SMILES
- Cc1ccc2NC(=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 (100%): 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 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Sens. 1 (100%)
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
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers26 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
PT CHEM GROUP LIMITED+86-85511178; +86-85511178 · [email protected]
陕西缔都医药化工有限公司+86-029-81138252 +86-173 9270 1263 · [email protected]
上海御略医药科技有限公司021-60345187 13671753212 · [email protected]
上海鑫圭生物科技有限公司15121041756 · [email protected]
陕西缔都医药化工有限公司029-81024372 17792795018 · [email protected]
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]
sgtlifesciences pvt ltd+91-8790379245 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
上海麦克林生化科技股份有限公司50706066 15221275939 · [email protected]
山东小野化学股份有限公司0539-6362799 20）
上海贤鼎生物科技有限公司021-021-52271985 17721149837 · [email protected]
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
TCI Chemicals (India) Pvt. Ltd.[email protected]
Aladdin Scientific[email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Related reactions
2 records
Compound notes
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