Basic information
- CAS
39827-12-8- Standard SMILES
O=C(Cl)c1csc2ccccc12- InChIKey
GSMXWLPUJAYDHX-UHFFFAOYSA-N- Molecular formula
- C9H5ClOS
- Average molar mass
- 196.65 g/mol
- Monoisotopic mass
- 195.97496346
Names & identifiers
- Preferred name
- Benzo(b)thiophene-3-carbonyl chloride
- IUPAC
- 1-benzothiophene-3-carbonyl chloride
- English name
- 1-Benzothiophene-3-carbonyl chloride
- Molecular formula
- C9H5ClOS
- Molecular weight
- 196.65
Names & synonyms
Benzo[b]thiophene-3-carbonyl chlorideBenzo(b)thiophene-3-carbonyl chlorideRefChem:565180692-237-739827-12-81-benzothiophene-3-carbonyl chlorideBenzothiophene-3-carbonyl chlorideMFCD02682005CHEMBL3358214Benzo[b]thiophene-3-carbonylchloridebenzothiophene-3-carboxylic acid chlorideBenzo[b]thiophene-3-carboxylic acid chloride
Show more names
3-benzothiophenecarbonyl chloride1-Benzothiophene-3-carbonyl chloride ,97%Benzo[b]thiophene-3-carbonyl chloride (6CI, 7CI, 9CI)1-Benzothiophene-3-carbonyl chloride, 3-(Chlorocarbonyl)benzo[b]thiophene
SCHEMBL645673DTXSID30379998GSMXWLPUJAYDHX-UHFFFAOYSA-NALBB-010831BDBM50037881AKOS005172552FS-5875SB67090
Database identifiers
- CAS
39827-12-8- PubChem CID
- 2776338
- DTXSID
DTXSID30379998- ChEMBL
CHEMBL3358214- EC Number
- 692-237-7
- Nikkaji
- J89.313G
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 45.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 195
Physicochemical properties
- Boiling point
- 122 °C · 122 °C
- Density
- 1.41 · 1.410±0.06 g/cm3(Predicted)
- form
- solid
- color
- White
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 314 · H314-H318
- Precautionary statements
- 280 · P280
- Hazard Codes
- C,Xi
- Risk Statements
- 34 · 34-36
- Safety Statements
- 26 · 26-36/37/39-45
- RIDADR
- 3261 · 3261
- Hazard Note
- Corrosive
- HazardClass
- IRRITANT
- HS Code
- 29339900 · 29339900
Safety & regulation
GHS classification
GHS Classification
Danger
H314 (50%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P321, P337+P317, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Corr. 1B (50%)
Safety data
- ridadr
- 3261
- hs_code
- 29339900
- risk_code
- 34-36
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C,Xi
- hazard_note
- Corrosive
- safety_code
- 26-36/37/39-45
- hazard_class
- IRRITANT
- Hazard statements
- H314-H318
- Precautionary statements
- P280
Chemistry & industry
Applications
Uses1-Benzothiophene-3-Carbonyl Chloride was studied as for its potential as a novel CYP2A6 inhibitor to be used as a possible way to mediate nicotine metabolism.
Upstream & downstream products
Upstream raw materials
Suppliers19 total
四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
阳谷荣科商贸有限公司15863541132 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
菏泽星达医药科技有限公司13583079096 · [email protected]
Related reactions
6 records
Compound notes
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