2-Amino-4,5,6,7-tetrahydrobenzo(b)thiophene-3-carbonitrile
Basic information
- CAS
4651-91-6- Standard SMILES
N#Cc1c(N)sc2c1CCCC2- InChIKey
ADHVMGAFAKSNOM-UHFFFAOYSA-N- Molecular formula
- C9H10N2S
- Average molar mass
- 178.26 g/mol
- Monoisotopic mass
- 178.05646932
Names & identifiers
- Preferred name
- 2-Amino-4,5,6,7-tetrahydrobenzo(b)thiophene-3-carbonitrile
- IUPAC
- 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
- English name
- 2-Amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
- Molecular formula
- C9H10N2S
- Molecular weight
- 178.25
Names & synonyms
4651-91-62-Amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile2-Amino-4,5,6,7-tetrahydrobenzo(b)thiophene-3-carbonitrileDTXSID30196864RefChem:85148DTXCID70119355225-085-32-Amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrileMFCD001282782-Amino-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carbonitrile2-amino-3-cyano-4,5,6,7-tetrahydrobenzo[b]thiopheneCHEMBL1632047
Show more names
AKOS 92450AKOS B000460AKOS BBB/010AURORA 23331AKOS MSC-0410ASISCHEM N16411AKOS BBS-00007325ZERENEX E/4047691BUTTPARK 58\40-71BIO-FARMA BF000441
Benzo[b]thiophene-3-carbonitrile, 2-amino-4,5,6,7-tetrahydro-2-amino-3-cyano-4,5,6,7-tetrahydrobenzo(b)thiopheneNSC86907EINECS 225-085-3Cambridge id 5130181SCHEMBL620749HMS1674O19ALBB-001593
Database identifiers
- CAS
4651-91-6- PubChem CID
- 78382
- DTXSID
DTXSID30196864- ChEMBL
CHEMBL1632047- EC Number
- 225-085-3
- Nikkaji
- J284.261K
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 78.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 220
Physicochemical properties
- Melting point
- 151 · 151-153°C
- Boiling point
- 398.1 · 398.1±42.0 °C(Predicted)
- Density
- 1.27 · 1.27±0.1 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- pka
- 0.34 · 0.34±0.20(Predicted)
- Appearance
- Yellow to brown Solid
- InChI
- InChI=1S/C9H10N2S/c10-5-7-6-3-1-2-4-8(6)12-9(7)11/h1-4,11H2
- InChIKey
- ADHVMGAFAKSNOM-UHFFFAOYSA-N
- SMILES
- C12CCCCC=1C(C#N)=C(N)S2
- CAS DataBase Reference
- 4651 · 4651-91-6(CAS DataBase Reference)
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Warning
- Hazard statements
- 301 · H301-H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P301+P310a-P305+P351+P338-P405-P501a
- Hazard Codes
- Xi
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
Danger
H301 (20%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 10 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (20%)
Safety data
- ridadr
- 3439
- hs_code
- 29349990
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS06
- hazard_code
- Xi
- safety_code
- 26-36/37/39
- hazard_class
- IRRITANT
- Hazard statements
- H301-H315-H319-H335
- Precautionary statements
- P261-P280a-P301+P310a-P305+P351+P338-P405-P501a
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
10 records
Compound notes
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