Basic information
- CAS
17514-66-8- Standard SMILES
CC1=CS(=O)(=O)c2ccc(Cl)cc21- InChIKey
GYZFDGWHPWNEKL-UHFFFAOYSA-N- Molecular formula
- C9H7ClO2S
- Average molar mass
- 214.67 g/mol
- Monoisotopic mass
- 213.9855283
Names & identifiers
- Preferred name
- 5-Chloro-3-methyl-1H-1-benzothiophene-1,1-dione
- IUPAC
- 5-chloro-3-methyl-1-benzothiophene 1,1-dioxide
- English name
- 5-Chloro-3-methyl-1H-benzo[b]thiophene-1,1-dione
- Molecular formula
- C9H7ClO2S
- Molecular weight
- 214.67
Names & synonyms
17514-66-8DTXSID003531045-Chloro-3-methyl-1H-1-benzothiophene-1,1-dioneRefChem:302518DTXCID103041675-Chloro-3-methyl-1H-benzo[b]thiophene-1,1-dione5-chloro-3-methylbenzo[b]thiophene 1,1-dioxide5-chloro-3-methyl-1-benzothiophene 1,1-dioxideMFCD00203484Maybridge1_004776SCHEMBL22058626HMS555B02
Show more names
BUTTPARK 46\04-585-CHLORO-3-METHYLBENZO[B]THIOPHENE-1,1-DIOXIDE5-Chloro-3-methyl-1H-1lambda6-thiophene-1,1-dioneBenzo[b]thiophene, 5-chloro-3-methyl-, 1,1-dioxide5-CHLORO-3-METHYL-1H-1LAMBDA6-BENZO[B]THIOPHENE-1,1-DIONE
CCG-42346SBB095033AKOS015912385FS-1441DB-0440625-chloro-3-methylbenzo[b]thiole-1,1-dioneCS-03241735-chloro-3-methyl-benzothiophene 1,1-dioxide
Database identifiers
- CAS
17514-66-8- PubChem CID
- 736795
- DTXSID
DTXSID00353104
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 42.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 339
Physicochemical properties
- Melting point
- 168 °C · 168 °C
- Boiling point
- 397.4 · 397.4±42.0 °C(Predicted)
- Density
- 1.447 · 1.447±0.06 g/cm3(Predicted)
- form
- solid
- InChI
- 1S/C9H7ClO2S/c1-6-5-13(11,12)9-3-2-7(10)4-8(6)9/h2-5H,1H3
- InChIKey
- GYZFDGWHPWNEKL-UHFFFAOYSA-N
- SMILES
- CC1=CS(=O)(=O)c2ccc(Cl)cc12
- UNSPSC Code
- 12352200 · 12352200
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H335-H315
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
- Hazard Codes
- Xi,Xn
- Risk Statements
- 22 · 22
- WGK Germany
- 3 · WGK 3
- Hazard Note
- Irritant
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- wgk
- WGK 3
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- hazard_note
- Irritant
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard statements
- H319-H335-H315
- Hazard Classifications
- Acute Tox. 3 OralAquatic Chronic 2
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Suppliers6 total
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
武汉凯威斯科技有限公司027-67849912 · [email protected]
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
Alchem Pharmtech,Inc.8485655694 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
上海信旗医药科技有限公司+86-21-54098501 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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