CAS 3189-22-8 7-Methoxy-1H-indole (HCID 76660)

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Basic information

CAS: 3189-22-8
Standard SMILES: COc1cccc2cc[nH]c12
InChIKey: FSOPPXYMWZOKRM-UHFFFAOYSA-N
Molecular formula: C9H9NO
Average molar mass: 147.17 g/mol
Monoisotopic mass: 147.06841391

Names & identifiers

Preferred name: 7-Methoxy-1H-indole
IUPAC: 7-methoxy-1H-indole
English name: 7-Methoxy-1H-indole
Molecular formula: C9H9NO
Molecular weight: 147.17

Names & synonyms

7-Methoxyindole7-Methoxy-1H-indole3189-22-8EINECS 221-690-1NSC 100739NSC-1007399R05QK9RP4DTXSID90185739RefChem:546664DTXCID80108230221-690-11H-Indole, 7-methoxy-

Show more names

7-METHOYINDOLE7-MethoxyindoL7-MethoxylindoleMETHOXYINDOLE(7-)7-Methoxyindole>7-Methoxyindole,97%7-METHOXY ISOFLAVONE

7-methoxy indoleIndole, 7-methoxy-MFCD000472037-methoxy-indoleNSC100739UNII-9R05QK9RP4SCHEMBL594125AC-4545

Database identifiers

CAS: 3189-22-8
PubChem CID: 76660
DTXSID: DTXSID90185739
ChEMBL: CHEMBL2018156
UNII: 9R05QK9RP4
EC Number: 221-690-1
Nikkaji: J262.309I

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 25 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 138

Physicochemical properties

Melting point: 147 · 147-150°C
Boiling point: 108 · 108-110 °C0.3 mm Hg(lit.)
Density: 1.126 g/mL · 1.126 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.612(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Inert atmosphere,Room Temperature
form: Liquid
pka: 16.49 · 16.49±0.30(Predicted)
color: Pale yellow to brown
Specific Gravity: 1.126 · 1.126
InChIKey: FSOPPXYMWZOKRM-UHFFFAOYSA-N
CAS DataBase Reference: 3189 · 3189-22-8(CAS DataBase Reference)
FDA UNII: 9 R05QK9RP4 · 9R05QK9RP4
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 319 · H319-H302-H315-H318-H335

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (88.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 45 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (88.9%)

Safety data

wgk: 3
hs_code: 29339900
risk_code: 36/37/38-41-37/38-22
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: Xi,Xn
hazard_note: Irritant
safety_code: 26-36-39
hazard_class: LIGHT SENSITIVE, KEEP COLD
Hazard statements: H319-H302-H315-H318-H335
Precautionary statements: P280a-P304+P340-P405-P501a-P264-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280-P305+P351+P338