Basic information
- CAS
55219-11-9- Standard SMILES
N#Cc1cc2ccccc2s1- InChIKey
RCYHXESNWFYTCU-UHFFFAOYSA-N- Molecular formula
- C9H5NS
- Average molar mass
- 159.21 g/mol
- Monoisotopic mass
- 159.01427034
Names & identifiers
- Preferred name
- Benzo(b)thiophene-2-carbonitrile
- IUPAC
- 1-benzothiophene-2-carbonitrile
- English name
- Benzothiophene-2-carbonitrile
- Molecular formula
- C9H5NS
- Molecular weight
- 159.21
Names & synonyms
benzo[b]thiophene-2-carbonitrile55219-11-9Benzo(b)thiophene-2-carbonitrileDTXSID3073555RefChem:326198DTXCID0041856623-490-3Benzothiophene-2-carbonitrile2-Cyanobenzothiophene1-benzothiophene-2-carbonitrileMFCD09751294SCHEMBL120641
Show more names
Benzo[b]thiophene-2-carbonitrile 97%Benzothiophene-2-carbonitrile ISO 9001：2015 REACH2-Cyanobenzothiophene, Thianaphthene-2-carbonitrile2-(1,3-dioxo-2-isoindolyl)-N-(2-methoxyphenyl)acetamide
CS-W022576FS-2945Benzo[b]thiophene-2-carbonitrile, 97%FT-0646320Benzothiophene-2-carbonitriCHEMBL596116SCHEMBL4806683SCHEMBL5253342
Database identifiers
- CAS
55219-11-9- PubChem CID
- 108686
- DTXSID
DTXSID3073555- ChEMBL
CHEMBL596116- EC Number
- 623-490-3
- Nikkaji
- J443.937F
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 52 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 193
Physicochemical properties
- Melting point
- 24 · 24-28 °C
- Boiling point
- 140 °C/0.5 · 140 °C/0.5 mmHg
- Density
- 1.28 · 1.28±0.1 g/cm3(Predicted)
- Flash point
- 110 °C · 110 °C
- storage temp.
- 2 · 2-8°C(protect from light)
- form
- solid
- Appearance
- Light yellow to brown Solid
- InChI
- 1S/C9H5NS/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-5H
- InChIKey
- RCYHXESNWFYTCU-UHFFFAOYSA-N
- SMILES
- N#Cc1cc2ccccc2s1
- EPA Substance Registry System
- -2 · Benzo[b]thiophene-2-carbonitrile (55219-11-9)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H319
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, 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. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 2934999090
- risk_code
- 22-36
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H319
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2
- Precautionary statements
- P264-P270-P280-P301+P312-P305+P351+P338-P337+P313
Chemistry & industry
Applications
UsesUseful starter in benzothiophene chemistry.
Upstream & downstream products
Downstream products
Suppliers46 total
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
郑州鸿晟医药科技有限公司0371-55695890 15637198702 · [email protected]
上海弘顺生物科技有限公司15901914505 · [email protected]
上海凯曼化工科技有限公司021-021-50400622 15618790390 · [email protected]
郑州德元凯化工有限公司17837139533 · [email protected]
北京华威锐科化工有限公司0757-86329057 18934348241 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
上海恩诺生物科技有限公司+86 (21) 6435-5022
重庆旭晗科技有限公司
Related reactions
1 records
Compound notes
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