5-methoxy-2,3-dihydro-1H-indole

HCID 10701974CAS 21857-45-4

Substructure search Find similar structures

Basic information

Standard SMILES: COc1ccc2c(c1)CCN2
InChIKey: YYDYAQAVAHKFJO-UHFFFAOYSA-N
Molecular formula: C9H11NO
Average molar mass: 149.19 g/mol
Monoisotopic mass: 149.08406397

Names & identifiers

Preferred name: 5-methoxy-2,3-dihydro-1H-indole
IUPAC: 5-methoxy-2,3-dihydro-1H-indole
English name: 5-Methoxy-2,3-dihydroindoline
Molecular formula: C9H11NO
Molecular weight: 149.19

Names & synonyms

5-methoxy-2,3-dihydro-1H-indoleRefChem:536619819-097-35-METHOXYINDOLINE21857-45-45-Methoxy-2,3-dihydroindolineMFCD073680375-Methoxy-2,3-dihydro-1H-indolineSCHEMBL5659135-(methyloxy)-2,3-dihydro-1H-indoleSY1103775-methoxy-2,3-dihydro-1H-indole, AldrichCPR

Show more names

5-METHOXYLINDOLINE5-Methoxy-2,3-dihydroindolin5-Methoxyindoline 5-Methoxy-2,3-dihydroindoline in stock Factory

Z2355390641H-Indole, 2,3-dihydro-5-methoxy-5-Methoxy-indolineAMY13974FT-0602685SCHEMBL1365998DTXSID404436345-(methyloxy)-2,3-dihydro-1 H-in

Database identifiers

CAS: 21857-45-4
PubChem CID: 10701974
DTXSID: DTXSID40443634
EC Number: 819-097-3
Nikkaji: J1.553.064B

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 21.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 138

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Boiling point: 282.6 · 282.6±29.0 °C(Predicted)
Density: 1.076 · 1.076±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
form: solid
pka: 6.07 · 6.07±0.20(Predicted)
Appearance: Light yellow to brown Liquid
InChI: 1S/C9H11NO/c1-11-8-2-3-9-7(6-8)4-5-10-9/h2-3,6,10H,4-5H2,1H3
InChIKey: YYDYAQAVAHKFJO-UHFFFAOYSA-N
SMILES: COc1ccc2NCCc2c1
CAS DataBase Reference: 21857 · 21857-45-4(CAS DataBase Reference)
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H319-H315
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Hazard Codes: T
Risk Statements: 25 · 25
Safety Statements: 45 · 45
WGK Germany: 3 · WGK 3
Storage Class: 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: 3 Oral · Acute Tox. 3 Oral

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (50%): 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 2 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. 3 (50%)

Safety data

wgk: WGK 3
risk_code: 25
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: T
safety_code: 45
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard statements: H335-H319-H315
Hazard Classifications: Acute Tox. 3 Oral
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362