Basic information
- CAS
84-83-3- Standard SMILES
CN1C(=CC=O)C(C)(C)c2ccccc21- InChIKey
GCECACVNILMTRD-UHFFFAOYSA-N- Molecular formula
- C13H15NO
- Average molar mass
- 201.26 g/mol
- Monoisotopic mass
- 201.1153641
Overview
1,3-Dihydro-1,3,3-trimethyl-2H-indol-2-ylidene acetaldehyde is a member of indoles.
Names & identifiers
- Preferred name
- 1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene acetaldehyde
- IUPAC
- 2-(1,3,3-trimethylindol-2-ylidene)acetaldehyde
- English name
- 1,3,3-Trimethyl-2-(formylmethylene)indoline
- Molecular formula
- C13H15NO
- Molecular weight
- 201.26
Names & synonyms
84-83-31,3-Dihydro-1,3,3-trimethyl-2H-indol-2-ylidene acetaldehydeDTXSID7052579RefChem:218552DTXCID8031152201-565-82-(1,3,3-Trimethylindolin-2-ylidene)acetaldehyde1,3,3-TRIMETHYL-2-(FORMYLMETHYLENE)INDOLINEAcetaldehyde, (1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-(E)-2-(1,3,3-trimethylindolin-2-ylidene)acetaldehyde2-(1,3,3-trimethylindol-2-ylidene)acetaldehydeMFCD00035879
Show more names
Fischer aldehydeFISCHER'S ALDEHYDEin-2-yLNSC 68048Zinc00225702tribasenaldehydeFisher's aldehyde2-(1,3,3-TrimethyLfischer’s aldehydeTIMTEC-BB SBB010084
CHEBI:17003285654-15-5SB659411127303-63-2(1,3,3-Trimethyl-1,3-dihydro-indol-2-ylidene)-acetaldehyde(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)acetaldehydeMFCD00071813SCHEMBL132708
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 20.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 293
Experimental & physicochemical properties
Collision Cross Section143.2 Ų [M]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID7052579]
Physicochemical properties
- Melting point
- 112 · 112-116 °C (lit.)
- Boiling point
- 339.19 °C · 339.19°C (rough estimate)
- Density
- 1.0405 · 1.0405 (rough estimate)
- refractive index
- 1.53 · 1.5300 (estimate)
- storage temp.
- 2 · 2-8°C
- pka
- 0.82 · 0.82±0.40(Predicted)
- Appearance
- Brown to red Solid
- InChI
- InChI=1S/C13H15NO/c1-13(2)10-6-4-5-7-11(10)14(3)12(13)8-9-15/h4-9H,1-3H3
- InChIKey
- GCECACVNILMTRD-UHFFFAOYSA-N
- SMILES
- C(=O)C=C1C(C)(C)C2=C(N1C)C=CC=C2
- CAS DataBase Reference
- 84 · 84-83-3(CAS DataBase Reference)
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 (93.2%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, 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 44 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationChemical: Acetaldehyde, (1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-
Other Safety InformationIMAP assessments - Acetaldehyde, (1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-: Human health tier I assessment
Hazard Classes and CategoriesAcute Tox. 3 (93.2%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- AB2812500
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- target organs
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationAcetaldehyde, 2-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-: ACTIVE
Applications
UsesReactant for preparation of:• ;Cyanine dyes1• ;Photopolymer holographic recording materials2
Uses2-(1,3,3-Trimethylindolin-2-ylidene)acetaldehyde may be used in the preparation of 1,3,3-trimethyl-2-anilino-vinyl-3-H-indolium salts, which are mainly used as hemicyanine dyes in textile industry.
General Description2-(1,3,3-Trimethylindolin-2-ylidene)acetaldehyde is an a,-unsaturated aldehyde.
Upstream & downstream products
Downstream products
Suppliers90 total
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Shandong chuangyingchemical Co., Ltd.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…