1-Acetyl-1H-indol-3-yl acetate

HCID 583602CAS 16800-67-2

Substructure search Find similar structures

Basic information

Standard SMILES: CC(=O)Oc1cn(C(C)=O)c2ccccc12
InChIKey: DNVFBLDIZKYQPL-UHFFFAOYSA-N
Molecular formula: C12H11NO3
Average molar mass: 217.22 g/mol
Monoisotopic mass: 217.07389321

Names & identifiers

Preferred name: 1-Acetyl-1H-indol-3-yl acetate
IUPAC: (1-acetylindol-3-yl) acetate
English name: 1,3-Diacetoxyindole
Molecular formula: C12H11NO3
Molecular weight: 217.22

Names & synonyms

16800-67-21-Acetyl-1H-indol-3-yl acetateDTXSID10864716RefChem:428970DTXCID90813202858-828-0N-Acetyl-3-acetoxyindole(1-acetylindol-3-yl) acetateN-Acetylindol-3-yl acetateIndoxyl 1,3-diacetate1-[3-(Acetyloxy)-1H-indol-1-yl]ethanone1-ACETYL-3-INDOLYL ACETATE

Show more names

AKOS 92481AKOS AU36-M3671,3-DiacetoxyindoleN,O-1,3-DIACETOXYINDOLE3-Indoxyl-1,3-diacetate

1-Acetyl-3-acetoxyindoleMFCD00022890Acetic acid-(1-acetyl-1H-indol-3-yl) ester;Indoxyl-1,3-diacetate1-acetylindol-3-yl acetateINDOXYL-1,3-DIACETATEAcetic acid 1-acetyl-1H-indol-3-yl ester1H-Indol-3-ol, 1-acetyl-, acetate (ester)SCHEMBL1051164

Database identifiers

CAS: 16800-67-2
PubChem CID: 583602
DTXSID: DTXSID10864716
EC Number: 858-828-0
Nikkaji: J2.434.489D

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 48.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 16
Formal charge: 0
Complexity: 303

Physicochemical properties

Melting point: 80 °C · 80 °C
Boiling point: 345.3 · 345.3±15.0 °C(Predicted)
Density: 1.21 · 1.21±0.1 g/cm3(Predicted)
storage temp.: 2 · Sealed in dry,2-8°C
solubility: Chloroform, Ethyl Acetate, Methanol
form: Solid
color: Light Brown
InChI: InChI=1S/C12H11NO3/c1-8(14)13-7-12(16-9(2)15)10-5-3-4-6-11(10)13/h3-7H,1-2H3
InChIKey: DNVFBLDIZKYQPL-UHFFFAOYSA-N
SMILES: C(=O)(N1C2=C(C=CC=C2)C(OC(C)=O)=C1)C
CAS DataBase Reference: 16800 · 16800-67-2(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H319-H335-H315
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P
Safety Statements: 24 · 24/25
WGK Germany: 3 · 3
HS Code: 29339900 · 29339900
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationREACH registered substance: 1-acetyl-1H-indol-3-yl acetate (EC: 858-828-0)

Hazard Classes and CategoriesEye Irrit. 2 (100%)

Safety data

wgk: 3
hs_code: 29339900
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 24/25
Hazard statements: H302-H319-H335-H315
REACH Registrations: Active
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P