CAS 1006-94-6 5-Methoxyindole (HCID 13872)

Overview

5-methoxyindole is a member of indoles.

Names & identifiers

Preferred name: 5-Methoxyindole
IUPAC: 5-methoxy-1H-indole
English name: 5-Methoxyindole
Molecular formula: C9H9NO
Molecular weight: 147.17

Names & synonyms

5-METHOXYINDOLE1006-94-65-Methoxy-1H-indole1H-Indole, 5-methoxy-FemedolIndole, 5-methoxy-5-Methoxy indoleIndol-5-yl methyl etherDQM3AS43PQNSC-521752DTXSID80143424RefChem:103062

Show more names

Methoxyindole 99% indol-5-yl methyl ether5-methoxy-indolAKOS JY2082918methoxy-5indole5-MethoxyindoleF

DTXCID2065915213-745-3Methoxy-5 indoleMFCD000056745Methoxyindole5-methoxyindol5-methoxy-indoleNSC 521752

Database identifiers

CAS: 1006-94-6
PubChem CID: 13872
DTXSID: DTXSID80143424
ChEMBL: CHEMBL280311
ChEBI: CHEBI:167807
UNII: DQM3AS43PQ
EC Number: 213-745-3
Nikkaji: J12.258K

Properties

Computed structural properties

XLogP: 2.1
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

Experimental & physicochemical properties

SpringerMaterials Properties15N nuclear magnetic resonance spectrum

Physicochemical properties

Melting point: 52 · 52-55 °C (lit.)
Boiling point: 176 · 176-178 °C/17 mmHg (lit.)
Density: 1.1135 · 1.1135 (rough estimate)
refractive index: 1.531 · 1.5310 (estimate)
Flash point: 176 · 176-178°C/17mm
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: Chloroform, Methanol
pka: 16.7 · 16.70±0.30(Predicted)
form: Crystalline Powder
color: White to light brownish
Water Solubility: insoluble
Sensitive: Light Sensitive
BRN: 116722 · 116722
InChI: 1S/C9H9NO/c1-11-8-2-3-9-7(6-8)4-5-10-9/h2-6,10H,1H3
InChIKey: DWAQDRSOVMLGRQ-UHFFFAOYSA-N
SMILES: COc1ccc2[nH]ccc2c1
CAS DataBase Reference: 1006 · 1006-94-6(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 3 AS43PQ · DQM3AS43PQ
NIST Chemistry Reference: 1 H-Indole, · 1H-Indole, 5-methoxy-(1006-94-6)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36-24/25-37/39
WGK Germany: 3 · 3
RTECS: 9500000 · NL9500000
F: 8 · 8
Hazard Note: Irritant
HazardClass: IRRITANT, KEEP COLD, LIGHT SENSITIVE
HS Code: 29339900 · 29339900
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 3.8% (2 of 52) of reports.

Warning

H315 (96.2%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 52 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (96.2%)

Safety data

F: 8
PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
rtecs: NL9500000
hs_code: 29339900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36-24/25-37/39
hazard_class: IRRITANT, KEEP COLD, LIGHT SENSITIVE
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses5-Methoxyindole (cas# 1006-94-6) is a compound useful in organic synthesis. It can be used to synthesis 1-(Phenylsulfonyl)-5-methoxy-1H-indole.

Preparation methods · 1 item

PreparationThe synthesis of 5-methoxyindole from 5-methoxy-2-oxindole: Conversion of 5-methoxy-2-oxindole to 5-methoxyindole was accomplishedby the chlorination of 5-methoxy-2-oxindole with triphenylphosphine-carbontetrachloride in acetonitrile followed by the catalytic reduction of a chlorine atom in 66% total yield.

Upstream & downstream products

Upstream raw materials

EthenaMine, 2-(5-Methoxy-2-nitrophenyl)-N,N-diMethyl-, (1E)-1-Propanone, 1-(5-methoxy-1H-indol-1-yl)-2,2-dimethyl-Benzene, 2-ethenyl-4-methoxy-1-nitro-5-Methoxyindole-3-carboxaldehyde Phosphonium, [2-(1,1-dimethylethoxy)-2-oxoethyl]triphenyl-, inner salt 1-Boc-5-methoxyindole 5-methoxy-1-[(4-methylphenyl)sulfonyl]-1H-Indole 5-Methoxy-2-nitrobenzaldehyde 5-Methoxy-2,3-dihydroindoline Triethanolamine hydrochloride (5-Methoxy-2-nitro-phenyl)-acetonitrile 5-Methoxy-3-indolecarboxylic acid

Downstream products

5-Methoxy-DL-tryptophan 5-Methoxygramine 2-Amino-5-methoxybenzoic acid

Suppliers100 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

INTATRADE GmbH+49 3493/605464 · [email protected]

爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

Additional notes

DefinitionChEBI: 5-methoxyindole is a member of indoles.

Related reactions

125 records

New reaction record

HRID 3385As reactantuspto-grants-1998_03

HRID 4312As reactantuspto-grants-1988_02

HRID 5612As reactantuspto-grants-1993_09

HRID 7420As reactantuspto-grants-2006_08

HRID 8984As reactantuspto-grants-2006_08

HRID 55924As reactantuspto-grants-2016_09

HRID 122743As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 161502As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

Compound notes

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Basic information