1-benzyl-1H-indole-3-carbaldehyde

HCID 262104

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 10511-51-0
Standard SMILES: O=Cc1cn(Cc2ccccc2)c2ccccc12
InChIKey: OXCITQLDOUGVRZ-UHFFFAOYSA-N
Molecular formula: C16H13NO
Average molar mass: 235.28 g/mol
Monoisotopic mass: 235.09971404

Names & identifiers

Preferred name: 1-benzyl-1H-indole-3-carbaldehyde
IUPAC: 1-benzylindole-3-carbaldehyde
English name: 1-Benzyl-1H-indole-3-carbaldehyde
Molecular formula: C16H13NO
Molecular weight: 235.28

Names & synonyms

1-benzyl-1H-indole-3-carbaldehydeDTXSID20294242RefChem:429750DTXCID3024538110511-51-01-benzylindole-3-carbaldehyde1-Benzylindole-3-carboxaldehydeMFCD000228941-Benzyl-1H-indole-3-carboxaldehyde1-Benzyl-3-indolylaldehydeSCHEMBL14189881-benzyl-3-indole carboxaldehyde

Show more names

NSC 95434ASISCHEM R41418AKOS BBS-00004798BUTTPARK 97\57-100TIMTEC-BB SBB003250OTAVA-BB BB72117400141-Benzyl-3-formylindole1-(benzyl)indole-3-carbaldehyde

STK409632AKOS000100223PS-7661CS-0116564EN300-00958Z56785554NSC95434AM10038

Database identifiers

CAS: 10511-51-0
PubChem CID: 262104
DTXSID: DTXSID20294242
ChEMBL: CHEMBL1775116
EC Number: 622-896-8
Nikkaji: J709.087K

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 22 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 3
Heavy atoms: 18
Formal charge: 0
Complexity: 285

Physicochemical properties

Melting point: 106 · 106-108 °C(Solv: methanol (67-56-1))
Boiling point: 439.8 · 439.8±28.0 °C(Predicted)
Density: 1.1 · 1.10±0.1 g/cm3(Predicted)
storage temp.: 20 °C · −20°C
form: crystalline powder
color: Yellow
InChI: 1S/C16H13NO/c18-12-14-11-17(10-13-6-2-1-3-7-13)16-9-5-4-8-15(14)16/h1-9,11-12H,10H2
InChIKey: OXCITQLDOUGVRZ-UHFFFAOYSA-N
SMILES: O=Cc1cn(Cc2ccccc2)c3ccccc13
CAS DataBase Reference: 10511 · 10511-51-0(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H317
Precautionary statements: 280 · P280
PPE: 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
Hazard Codes: Xn,C,Xi
Risk Statements: 22 · 22-43
Safety Statements: 36 · 36/37
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 2933998090 · 2933998090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralSkin · Acute Tox. 4 OralSkin Sens. 1

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (97.6%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
wgk: 3
hs_code: 2933998090
risk_code: 22-43
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,C,Xi
safety_code: 36/37
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H317
Hazard Classifications: Acute Tox. 4 OralSkin Sens. 1
Precautionary statements: P280

Chemistry & industry

Applications · 2 items

Usesreactant in preparation of inhibitor of the C-terminal domain of RNA polymerase II 1 reactant in Nazarov type electrocyclization 2 reactant in preparation inhibitors of Bcl-2 family of proteins 3 reactant for Mannich type coupling with aldehydes and secondary amines.

Usesreactant in preparation of inhibitor of the C-terminal domain of RNA polymerase IIreactant in Nazarov type electrocyclizationreactant in preparation inhibitors of Bcl-2 family of proteinsreactant for Mannich type coupling with aldehydes and secondary amines