Isoquinoline-5-carboxaldehyde

HCID 7016853CAS 80278-67-7

Substructure search Find similar structures

Basic information

Standard SMILES: O=Cc1cccc2cnccc12
InChIKey: ILRSABOCKMOFGW-UHFFFAOYSA-N
Molecular formula: C10H7NO
Average molar mass: 157.17 g/mol
Monoisotopic mass: 157.05276384

Names & identifiers

Preferred name: Isoquinoline-5-carboxaldehyde
IUPAC: isoquinoline-5-carbaldehyde
English name: Isoquinoline-5-carbaldehyde
Molecular formula: C10H7NO
Molecular weight: 157.17

Names & synonyms

Isoquinoline-5-carboxaldehydeRefChem:792315625-362-2isoquinoline-5-carbaldehyde80278-67-75-isoquinolinecarboxaldehydeMFCD03412483SCHEMBL844312DTXSID70426879Isoquinoline-5-carboxaldehyde, 96%AKOS003237555PS-4734

Show more names

CHEMBRDG-BB 4301909RARECHEM AK ML 00445-Formyl isoquinoline5-ISOQUINOLINECARBALDEHYDEIsoquinoline-5-carbaldehyde ,98%Isoquinoline-5-carboxaldehyde,97%Isoquinoline-5-carboxaldehyde 96%

I0942EN300-65653Z10213137325-FormylisAM20061807FT-0627512SCHEMBL2006905SCHEMBL29935732

Database identifiers

CAS: 80278-67-7
PubChem CID: 7016853
DTXSID: DTXSID70426879
EC Number: 625-362-2
Nikkaji: J1.885.565H

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 30 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 169

Physicochemical properties

Melting point: 116 · 116-120 °C
Boiling point: 331.7 · 331.7±15.0 °C(Predicted)
Density: 1.223 · 1.223±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: powder to crystal
pka: 4.53 · 4.53±0.13(Predicted)
color: White to Light yellow
Sensitive: Air Sensitive
BRN: 112875 · 112875
InChI: InChI=1S/C10H7NO/c12-7-9-3-1-2-8-6-11-5-4-10(8)9/h1-7H
InChIKey: ILRSABOCKMOFGW-UHFFFAOYSA-N
SMILES: C1C2=C(C(C=O)=CC=C2)C=CN=1
CAS DataBase Reference: 80278 · 80278-67-7(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H319
Precautionary statements: 301 · P301+P312+P330-P305+P351+P338
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn
Risk Statements: 36 · 36/37/38-36-22
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29334900 · 29334900
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Irrit. 2

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (83%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (83%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29334900
risk_code: 36/37/38-36-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 26-36
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H319
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2
Precautionary statements: P301+P312+P330-P305+P351+P338

Chemistry & industry

Applications

UsesDirect conversion of heteroaryl-carboxaldehydes to acetonitriles by treatment with cyanoethylphosphonate followed by samarium(II) iodide reduction.