1-Benzylindole

HCID 96913

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Basic information

CAS: 3377-71-7
Standard SMILES: c1ccc(Cn2ccc3ccccc32)cc1
InChIKey: NJZQOCCEDXRQJM-UHFFFAOYSA-N
Molecular formula: C15H13N
Average molar mass: 207.27 g/mol
Monoisotopic mass: 207.10479942

Overview

structure

Names & identifiers

Preferred name: 1-Benzylindole
IUPAC: 1-benzylindole
English name: 1-BENZYLINDOLE
Molecular formula: C15H13N
Molecular weight: 207.27

Names & synonyms

1-Benzylindole3377-71-71H-Indole, 1-(phenylmethyl)-4Y89G35QC9NSC-93216DTXSID90187435RefChem:430027DTXCID001099261-benzyl-1H-indoleN-Benzylindole1-Benzyl-1H-indole-5-DMFCD00015884

Show more names

1-(Phenylmethyl)-1H-indole3-[(2S)-4-cyclopropyl-2-[(2,4-dichlorophenyl)methoxy]-1,1,1-trifluorobut-3-yn-2-yl]-5-ethyl-6-methyl-1H-pyridin-2-one

2122799-81-7n-benzyl indoleN-benzyl-indoleNSC 93216(phenylmethyl)-1H-indoleChemDiv3_000295Cambridge id 5106611A821942

Database identifiers

CAS: 3377-71-7
PubChem CID: 96913
DTXSID: DTXSID90187435
ChEMBL: CHEMBL1775125
UNII: 4Y89G35QC9
EC Number: 803-406-3
Nikkaji: J80.708G

Properties

Computed structural properties

XLogP: 4.3
Topological polar surface area: 4.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 2
Heavy atoms: 16
Formal charge: 0
Complexity: 219

Physicochemical properties

Melting point: 45.8 °C · 45.8°C
Boiling point: 336.3 °C · 336.3°C (rough estimate)
Density: 1.088 · 1.0880 (rough estimate)
refractive index: 1.572 · 1.5720 (estimate)
storage temp.: 2 · 2-8°C
form: Solid
color: Off-white to yellow
CAS DataBase Reference: 3377 · 3377-71-7
FDA UNII: 4 Y89G35QC9 · 4Y89G35QC9
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.