1-benzyl-1H-imidazole-2-carbaldehyde

HCID 139082CAS 10045-65-5

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Basic information

Standard SMILES: O=Cc1nccn1Cc1ccccc1
InChIKey: AKFHFMMKMUJLBU-UHFFFAOYSA-N
Molecular formula: C11H10N2O
Average molar mass: 186.21 g/mol
Monoisotopic mass: 186.07931294

Names & identifiers

Preferred name: 1-benzyl-1H-imidazole-2-carbaldehyde
IUPAC: 1-benzylimidazole-2-carbaldehyde
English name: 1-Benzyl-1H-imidazole-2-carbaldehyde
Molecular formula: C11H10N2O
Molecular weight: 186.21

Names & synonyms

1-Benzyl-1H-imidazole-2-carbaldehydeRefChem:429744851-455-410045-65-51-benzylimidazole-2-carbaldehyde1H-Imidazole-2-carboxaldehyde, 1-(phenylmethyl)-1-Benzyl-2-formylimidazoleImidazole-2-carboxaldehyde, 1-benzyl-MFCD000886671-Benzylimidazole-2-carboxaldehydeNSC217911SCHEMBL1240881

Show more names

1-BENZYL IMIDAZOLE-2-ALDEHYDE1-(benzyl)imidazole-2-carbaldehyde1-Benzyl-1H-imidazol-2-carbaldehyde1-(phenylmethyl)imidazole-2-carbaldehyde1-(phenylmethyl)-2-imidazolecarboxaldehyde1-(Phenylmethyl)-1H-imidazole-2-carboxaldehyde

SCHEMBL81409251-benzyl-2-imidazolecarbaldehydeDTXSID301432971-benzyl imidazole-2-carbaldehydeALBB-015256SBB082321AKOS0026775531-benzyl-1 h-imidazole-2-carbaldehyde

Database identifiers

CAS: 10045-65-5
PubChem CID: 139082
DTXSID: DTXSID30143297
EC Number: 851-455-4
Nikkaji: J99.524J

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 34.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 14
Formal charge: 0
Complexity: 190

Physicochemical properties

Boiling point: 128 °C · 128 °C(Press: 4 Torr)
Density: 1.12 · 1.12±0.1 g/cm3(Predicted)
pka: 3.89 · 3.89±0.31(Predicted)
InChI: InChI=1S/C11H10N2O/c14-9-11-12-6-7-13(11)8-10-4-2-1-3-5-10/h1-7,9H,8H2
InChIKey: AKFHFMMKMUJLBU-UHFFFAOYSA-N
SMILES: C1(C=O)N(CC2=CC=CC=C2)C=CN=1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
HazardClass: IRRITANT

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
hazard_class: IRRITANT
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313