2-Amino-4,5,6,7-tetrahydrobenzo(b)thiophene-3-carbonitrile

HCID 78382CAS 4651-91-6

Substructure search Find similar structures

Basic information

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 Å²
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
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-36/37/39
RIDADR: 3439 · 3439
HazardClass: IRRITANT
HS Code: 29349990 · 29349990

Safety & regulation

GHS classification

GHS Classification · 4 items

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.