1H-Benzimidazole-2-carboxaldehyde

HCID 76826

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Basic information

CAS: 3314-30-5
Standard SMILES: O=Cc1nc2ccccc2[nH]1
InChIKey: DQOSJWYZDQIMGM-UHFFFAOYSA-N
Molecular formula: C8H6N2O
Average molar mass: 146.15 g/mol
Monoisotopic mass: 146.04801281

Overview

1H-benzimidazole-2-carbaldehyde is a benzimidazolecarbaldehyde.

Names & identifiers

Preferred name: 1H-Benzimidazole-2-carboxaldehyde
IUPAC: 1H-benzimidazole-2-carbaldehyde
English name: 1H-Benzimidazole-2-carboxaldehyde
Molecular formula: C8H6N2O
Molecular weight: 146.15

Names & synonyms

1H-Benzimidazole-2-carboxaldehyde1H-Benzimidazole-2-carbaldehydeBenzimidazole-2-carbaldehyde2-Formylbenzimidazole2-BenzimidazolecarboxaldehydeW72HN35PDJEINECS 222-004-3NSC-26309NSC-405912CHEBI:36636DTXSID401867912-BENZIMIDAZOLYLFORMALDEHYDE

Show more names

AKOS NCG1-0071CHEMBRDG-BB 430030CHEMBRDG-BB 43003032-Formyl-1H-benzimidazoleBenzimidazole-2-formaldehyde

NSC 26309NSC 405912RefChem:79689DTXCID80109282222-004-3DQOSJWYZDQIMGM-UHFFFAOYSA-N3314-30-51h-benzo[d]imidazole-2-carbaldehyde

Database identifiers

CAS: 3314-30-5
PubChem CID: 76826
DTXSID: DTXSID40186791
ChEBI: CHEBI:36636
UNII: W72HN35PDJ
EC Number: 222-004-3
Nikkaji: J110.017C

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 45.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 160

Physicochemical properties

Melting point: 224 °C · 224°C
Boiling point: 361.8 · 361.8±25.0 °C(Predicted)
Density: 1.368 · 1.368±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: solid
pka: 10.61 · 10.61±0.10(Predicted)
color: Light yellow to yellow
InChI: InChI=1S/C8H6N2O/c11-5-8-9-6-3-1-2-4-7(6)10-8/h1-5H,(H,9,10)
InChIKey: DQOSJWYZDQIMGM-UHFFFAOYSA-N
SMILES: C1(C=O)NC2=CC=CC=C2N=1
CAS DataBase Reference: 3314 · 3314-30-5(CAS DataBase Reference)
FDA UNII: 72 HN35PDJ · W72HN35PDJ
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
Hazard Codes: Xi
HazardClass: IRRITANT
HS Code: 2933499090 · 2933499090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (93.2%): 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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.