4-Chloroindole

HCID 91345CAS 136669-25-5

Substructure search Find similar structures

Basic information

Standard SMILES: Clc1cccc2[nH]ccc12
InChIKey: SVLZRCRXNHITBY-UHFFFAOYSA-N
Molecular formula: C8H6ClN
Average molar mass: 151.59 g/mol
Monoisotopic mass: 151.01887687

Overview

structure given in first source

Names & identifiers

Preferred name: 4-Chloroindole
IUPAC: 4-chloro-1H-indole
English name: 4-Chloroindole
Molecular formula: C8H6ClN
Molecular weight: 151.59

Names & synonyms

4-Chloroindole25235-85-2DTXSID30179894RefChem:521992DTXCID90102385246-747-84-Chloro-1H-indole1H-Indole, 4-chloro-136669-25-5MFCD00005665Indole, 4-chloro-1H-Indole, 4-chloro-,conjugate acid (1:1)

Show more names

4-CHLOROINDOLE 99%4-Chloroindole >TIMTEC-BB SBB0040574-Chloroindole ,99%4 - chlorine indole

4-Chloro-1H-indole #CHEMBL6150516SVLZRCRXNHITBY-UHFFFAOYSA-AB00468SY0057751H-Indole,4-chloroNSC 881414-chloro indole

Database identifiers

CAS: 136669-25-5、25235-85-2
PubChem CID: 91345
DTXSID: DTXSID30179894
ChEMBL: CHEMBL6150516
EC Number: 246-747-8、672-945-2
Nikkaji: J236.099C

Properties

Computed structural properties

XLogP: 3.4
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

Boiling point: 129 · 129-130 °C/4 mmHg (lit.)
Density: 1.259 g/mL · 1.259 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.628(lit.)
Flash point: 230 °F · >230 °F
storage temp.: 2 · 2-8°C
solubility: 50 mg/mL, · ethanol: soluble50mg/mL, clear, colorless
pka: 16.1 · 16.10±0.30(Predicted)
form: liquid (clear)
color: clear yellow
Specific Gravity: 1.259 · 1.259
Water Solubility: insoluble
BRN: 114880 · 114880
Stability: Store in Refrigerator
InChI: 1S/C8H6ClN/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5,10H
InChIKey: SVLZRCRXNHITBY-UHFFFAOYSA-N
SMILES: Clc1cccc2[nH]ccc12
CAS DataBase Reference: 25235 · 25235-85-2(CAS DataBase Reference)
NIST Chemistry Reference: 1 H-Indole, · 1H-Indole, 4-chloro-(25235-85-2)
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: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-20/21/22
Safety Statements: 26 · 26-36-36/37/39
WGK Germany: 3 · 3
F: 10 · 10
HazardClass: IRRITANT
HS Code: 29339990 · 29339990
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 6 items

Warning

H315 (100%): 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 43 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]