7-chloro-1H-indole

HCID 104644CAS 53924-05-3

Substructure search Find similar structures

Basic information

Standard SMILES: Clc1cccc2cc[nH]c12
InChIKey: WMYQAKANKREQLM-UHFFFAOYSA-N
Molecular formula: C8H6ClN
Average molar mass: 151.59 g/mol
Monoisotopic mass: 151.01887687

Names & identifiers

Preferred name: 7-chloro-1H-indole
IUPAC: 7-chloro-1H-indole
English name: 7-Chloroindole
Molecular formula: C8H6ClN
Molecular weight: 151.59

Names & synonyms

7-Chloroindole53924-05-37-Chloro-1H-indoleDTXSID80202207EINECS 258-865-7RefChem:546048DTXCID40124698258-865-71H-Indole, 7-chloro-MFCD01321301Indole, 7-chloro7-Chloroindole, 97%

Show more names

7-ChL7-chloroindoles7-CHLOROINDAZOLE7-Chloroindole,98%7-Chloroindole >RARECHEM AH BS 0085TIMTEC-BB SBB004058

BIDD:GT0137SCHEMBL443938CHEMBL111579FS-2241SB14992AC-24620C2436Z1255488512

Database identifiers

CAS: 53924-05-3
PubChem CID: 104644
DTXSID: DTXSID80202207
ChEMBL: CHEMBL111579
UNII: TP2MHC8CJ2
EC Number: 258-865-7
Nikkaji: J279.539F

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

Experimental & physicochemical properties

LogP3.25

Physicochemical properties

Melting point: 55 · 55-58 °C(lit.)
Boiling point: 90 · 90-95 °C0.25 mm Hg(lit.)
Density: 1.1976 · 1.1976 (rough estimate)
refractive index: 1.566 · 1.5660 (estimate)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
solubility: soluble in Methanol
form: powder to crystal
pka: 15.42 · 15.42±0.30(Predicted)
color: White to Light yellow to Dark green
BRN: 114743 · 114743
InChI: InChI=1S/C8H6ClN/c9-7-3-1-2-6-4-5-10-8(6)7/h1-5,10H
InChIKey: WMYQAKANKREQLM-UHFFFAOYSA-N
SMILES: N1C2=C(C=CC=C2Cl)C=C1
CAS DataBase Reference: 53924 · 53924-05-3(CAS DataBase Reference)
FDA UNII: 2 MHC8CJ2 · TP2MHC8CJ2
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
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29339990 · 29339990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.