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Basic information
- CAS
13618-91-2- Standard SMILES
c1cc2c([nH]1)CCCC2- InChIKey
KQBVVLOYXDVATK-UHFFFAOYSA-N- Molecular formula
- C8H11N
- Average molar mass
- 121.18 g/mol
- Monoisotopic mass
- 121.08914936
Names & identifiers
- Preferred name
- 4,5,6,7-Tetrahydroindole
- IUPAC
- 4,5,6,7-tetrahydro-1H-indole
- English name
- 4,5,6,7-TETRAHYDROINDOLE
- Molecular formula
- C8H11N
- Molecular weight
- 121.18
Names & synonyms
4,5,6,7-TetrahydroindoleRefChem:507580624-521-34,5,6,7-Tetrahydro-1H-indole13618-91-21H-Indole, 4,5,6,7-tetrahydro-MFCD00012134NSC122455NSC-122455AS-50369P10023Q27461810
Show more names
Cyclohex[b]pyrrole4,5,6,7-Tetrahydroindole 98%4,5,6,7-TETRAHYDROINDOLE 98+%
2,3-TetramethylenepyrroleNSC 122455Benzaldehyde,4-amino-3-methoxy-(9Cl)FT-0600350SCHEMBL13511SCHEMBL19911SCHEMBL493822SCHEMBL493823
Database identifiers
- CAS
13618-91-2- PubChem CID
- 97429
- DTXSID
DTXSID80159727- EC Number
- 624-521-3、919-829-2
- Nikkaji
- J407.033J
Properties
Computed structural propertiesFilling in
- XLogP
- 1.9
- Topological polar surface area
- 15.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 101
Physicochemical properties
- Melting point
- 53 · 53-57 °C(lit.)
- Boiling point
- 64 °C · 64 °C(Press: 0.1 Torr)
- Density
- 1.057 · 1.057±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- form
- solid
- pka
- 18.03 · 18.03±0.20(Predicted)
- Appearance
- Brown to pink Solid
- BRN
- 108853 · 108853
- InChI
- InChI=1S/C8H11N/c1-2-4-8-7(3-1)5-6-9-8/h5-6,9H,1-4H2
- InChIKey
- KQBVVLOYXDVATK-UHFFFAOYSA-N
- SMILES
- N1C2=C(CCCC2)C=C1
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
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]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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)
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)
Safety data
- F
- 1-10
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 2933998090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
Chemistry & industry
Applications
Uses4,5,6,7-Tetrahydro-1H-indole is used in preparation of chiral tetraaryl-substituted Methane. Also, used in preparation of 4-substituted Phenylamidine derivatives used for controlling phytopathogenic microorganisms.
Uses4,5,6,7-Tetrahydroindole was used as reactant in:synthesis of ethyl 3-(4,5,6,7-tetrahydroindol-2-yl)-2-propynoatepreparation of BODIPY dyesN-alkylation with chloromethyloxiranepreparation of hydroindolepropynoate by chemo- and regioselective solvent-free ethynylationpalladium- and copper-free cross-coupling of halopropynoatespreparation of carbonylalkenyl indoles via coupling with dicarbonyl compounds1:2 annelation of 4,5,6,7-tetrahydroindole with 1-benzoyl-2-phenylacetylene
General Description4,5,6,7-Tetrahydroindoles, due to their easy aromatization, are good intermediates to synthesize indoles. 4,5,6,7-Tetrahydroindole on condensation with cyanoacetate leads to 1-ethylthio-2-cyano-4,5,6,7-tetrahydrocyclohexa-[c]-3H-pyrrolizin-3-one.
Suppliers58 total
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
北京福源坊科技有限公司010-57903446 15869909019 · [email protected]
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
郑州汇聚化工有限公司13393710386 · [email protected]
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
Related reactions
13 records
Compound notes
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