Isoquinoline-1-carbaldehyde

HCID 265306

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Basic information

CAS: 4494-18-2
Standard SMILES: O=Cc1nccc2ccccc12
InChIKey: HORFVOWTVOJVAN-UHFFFAOYSA-N
Molecular formula: C10H7NO
Average molar mass: 157.17 g/mol
Monoisotopic mass: 157.05276384

Names & identifiers

Preferred name: Isoquinoline-1-carbaldehyde
IUPAC: isoquinoline-1-carbaldehyde
English name: ISOQUINOLINE-1-CARBALDEHYDE
Molecular formula: C10H7NO
Molecular weight: 157.17

Names & synonyms

isoquinoline-1-carbaldehydeDTXSID70295325RefChem:792305DTXCID20246463868-291-44494-18-21-isoquinolinecarboxaldehyde1-FormylisoquinolineIsoquinaldaldehydeMFCD06738864ISOQUINOLINE-1-CARBOXALDEHYDEisoquinolin-1-aldehyde

Show more names

1-isquinolinecarboxaldehydeIsoquinoline-1-carbaldehyde ,97%1-Formylisoquinoline, CAS 4494-18-2ISOQUINOLINE-1-CARBALDEHYDE ISO 9001：2015 REACH

isoquinoline-1-aldehydeNCIOpen2_001753MLS002703596NSC-1011921-isoquinolinecarbaldehydeNSC101192isoquinolin-1-aldehyeisoquinolin-1 -aldehyde

Database identifiers

CAS: 4494-18-2
PubChem CID: 265306
DTXSID: DTXSID70295325
ChEMBL: CHEMBL1720459
UNII: TZA7V4CX4L
EC Number: 868-291-4
Nikkaji: J3.061.592A

Properties

Computed structural properties

XLogP: 2
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: 55 · 55-55.5 °C
Boiling point: 308.6 · 308.6±15.0 °C(Predicted)
Density: 1.223 · 1.223±0.06 g/cm3(Predicted)
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
pka: 2.06 · 2.06±0.30(Predicted)
Appearance: Off-white to pink Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H302-H335-H315
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Hazard Codes: Xn
Risk Statements: 22 · 22-36-20/21/22
Safety Statements: 26 · 26-36/37-24/25
HS Code: 29334900 · 29334900

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (50%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (50%)

Safety data

hs_code: 29334900
risk_code: 22-36-20/21/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 26-36/37-24/25
Hazard statements: H319-H302-H335-H315
Precautionary statements: P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362