4-Chloroisoquinoline

HCID 640974

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Basic information

CAS: 1532-91-8
Standard SMILES: Clc1cncc2ccccc12
InChIKey: LBEQEEIDWHKVAR-UHFFFAOYSA-N
Molecular formula: C9H6ClN
Average molar mass: 163.6 g/mol
Monoisotopic mass: 163.01887687

Names & identifiers

Preferred name: 4-Chloroisoquinoline
IUPAC: 4-chloroisoquinoline
English name: 4-Chloroisoquinoline
Molecular formula: C9H6ClN
Molecular weight: 163.6

Names & synonyms

4-chloroisoquinoline1532-91-8isoquinoline, 4-chloro-DTXSID40348837RefChem:292127DTXCID70299909InChI=1/C9H6ClN/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-64-Chloro-isoquinolineMFCD00234490SCHEMBL197273AKOS006272210CS-W019128

Show more names

4-Chloroisoquinoline ISO 9001：2015 REACH

FS-2933AC-23135SY021123FT-0645844A26436SCHEMBL6319130SCHEMBL9481275DB-028830

Database identifiers

CAS: 1532-91-8
PubChem CID: 640974
DTXSID: DTXSID40348837
Nikkaji: J403.161J

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 12.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 138

Physicochemical properties

Melting point: 27.5 · 27.5-29.5 °C
Boiling point: 130 · 130-132 °C(Press: 9 Torr)
Density: 1.225 g/cm3 · 1.225 g/cm3(Temp: 21 °C)
storage temp.: 2 · 2-8°C
pka: 3.3 · 3.30±0.10(Predicted)
Appearance: 29.5 °C · Light yellow to brown 29.5°C Liquid
InChI: InChI=1S/C9H6ClN/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-6H
InChIKey: LBEQEEIDWHKVAR-UHFFFAOYSA-N
SMILES: C1C2=C(C=CC=C2)C(Cl)=CN=1
Symbol(GHS): 7 · GHS07,GHS08,GHS02
Signal word: Danger
Hazard statements: 319 · H319-H370-H373-H335-H336-H225
Precautionary statements: 501 · P501-P260-P270-P240-P210-P233-P243-P241-P242-P271-P264-P280-P370+P378-P337+P313-P305+P351+P338-P308+P311-P303+P361+P353-P304+P340+P312-P403+P233-P403+P235-P405
HS Code: 2933499090 · 2933499090

Safety & regulation

Safety data

hs_code: 2933499090
Signal word: Danger
Symbol(GHS): GHS07,GHS08,GHS02
Hazard statements: H319-H370-H373-H335-H336-H225
Precautionary statements: P501-P260-P270-P240-P210-P233-P243-P241-P242-P271-P264-P280-P370+P378-P337+P313-P305+P351+P338-P308+P311-P303+P361+P353-P304+P340+P312-P403+P233-P403+P235-P405