3-Chloroisoquinoline

HCID 640968

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Basic information

CAS: 19493-45-9
Standard SMILES: Clc1cc2ccccc2cn1
InChIKey: CPCMFADZMOYDSZ-UHFFFAOYSA-N
Molecular formula: C9H6ClN
Average molar mass: 163.6 g/mol
Monoisotopic mass: 163.01887687

Names & identifiers

Preferred name: 3-Chloroisoquinoline
IUPAC: 3-chloroisoquinoline
English name: 3-Chloroisoquinoline
Molecular formula: C9H6ClN
Molecular weight: 163.6

Names & synonyms

3-chloroisoquinoline19493-45-9isoquinoline, 3-chloro-DTXSID00348833RefChem:93516DTXCID30299905640-167-2InChI=1/C9H6ClN/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-6MFCD059820093-chloro-isoquinolineSCHEMBL239390CS-D0870

Show more names

3-Chloroisoquinoline98%3-Chloroisoquinoline 98%3-Chloro-2-azanaphthalene3-Chloroisoquinoline ISO 9001：2015 REACH

CL1011AKOS006220439FS-2771PB18703AC-23204SY005184EN300-41076A4285

Database identifiers

CAS: 19493-45-9
PubChem CID: 640968
DTXSID: DTXSID00348833
EC Number: 640-167-2
Nikkaji: J403.162H

Properties

Computed structural properties

XLogP: 3.1
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: 45 · 45-46 °C
Boiling point: 291.8 · 291.8±13.0 °C(Predicted)
Density: 1.27 · 1.270±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: Solid
pka: 1.84 · 1.84±0.30(Predicted)
Appearance: White to light yellow Solid
InChI: InChI=1S/C9H6ClN/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-6H
InChIKey: CPCMFADZMOYDSZ-UHFFFAOYSA-N
SMILES: C1C2=C(C=CC=C2)C=C(Cl)N=1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H332-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338
Hazard Codes: Xi
Hazard Note: Irritant
HS Code: 2933399990 · 2933399990

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (95%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.