3-Chloro-1H-indole

HCID 177790

Notes Reactions

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Basic information

CAS: 16863-96-0
Standard SMILES: Clc1c[nH]c2ccccc12
InChIKey: GVSMQKKMAYLKMM-UHFFFAOYSA-N
Molecular formula: C8H6ClN
Average molar mass: 151.59 g/mol
Monoisotopic mass: 151.01887687

Overview

3-Chloro-1H-indole has been reported in Ptychodera flava with data available.

Names & identifiers

Preferred name: 3-Chloro-1H-indole
IUPAC: 3-chloro-1H-indole
English name: 2-Chloroindole
Molecular formula: C8H6ClN
Molecular weight: 151.59

Names & synonyms

3-chloro-1H-indole16863-96-01H-indole, 3-chloro-DTXSID50937514RefChem:499653DTXCID301366076834-195-6InChI=1/C8H6ClN/c9-7-5-10-8-4-2-1-3-6(7)8/h1-5,103-ChloroindoleMFCD092508631H-Indole,3-chloro-SCHEMBL399039

Show more names

2-chloro-1H-indole2-Chloroindole2-Chlorlindole3-CHLORO-1H-INDAZOLE1H-Indole,3-chloro-(9CI)3-chloro-1H-indole, 10 mM in DMSO

orb1296806SCHEMBL1639050SCHEMBL2159745SCHEMBL3928782SCHEMBL4461828SCHEMBL4682957SCHEMBL29621606SCHEMBL29621607

Database identifiers

CAS: 16863-96-0
PubChem CID: 177790
DTXSID: DTXSID50937514
EC Number: 834-195-6
Nikkaji: J1.436.729B

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 15.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 0
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 126

Physicochemical properties

Melting point: 94 · 94-95 °C(Solv: hexane (110-54-3))
Boiling point: 293 · 293.0±13.0 °C(Predicted)
Density: 1.331 · 1.331±0.06 g/cm3(Predicted)
storage temp.: -80 °C · Sealed in dry,under -80°C
form: Solid
pka: 15.42 · 15.42±0.30(Predicted)
color: Yellow
Stability: Light Sensitive
Symbol(GHS): 7 · GHS07,GHS05
Signal word: Danger
Hazard statements: 318 · H318-H335-H315-H412-H302
Precautionary statements: 280 · P280-P305+P351+P338-P310-P273-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

GHS classification

GHS Classification · 4 items

Danger

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

P261, P264, P264+P265, P270, P271, P273, 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

Signal word: Danger
Symbol(GHS): GHS07,GHS05
Hazard statements: H318-H335-H315-H412-H302
Precautionary statements: P280-P305+P351+P338-P310-P273-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501

Chemistry & industry

Applications

Uses2-Chloroindole is used to prepare 2-pyrrolidinone derivatives as anticonvulsants.

Upstream & downstream products

Downstream products

4-Oxo-1,4-dihydroquinoline-3-carboxylic acid

Suppliers74 total

苏州道澜生物医药科技有限公司15952404857 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]

Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

Aladdin Scientific[email protected]

Related reactions

14 records

New reaction record

HRID 233124As reactantuspto-grants-1997_01

HRID 263711As productuspto-grants-1997_07

HRID 264800As reactantuspto-grants-1997_07

HRID 675204As productTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 865388As reactantuspto-grants-1996_10

HRID 1109251As reactantuspto-grants-1994_06

HRID 1220603As reactantTraining data from https://doi.org/10.1039/C8SC04228D (5/10)

HRID 1554387As reactantTraining data from https://doi.org/10.1039/C8SC04228D (1/10)

Compound notes

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