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CAS Number: 85102-99-4
1-benzyl-1H-imidazole-5-carbaldehyde

Structure

1-benzyl-1H-imidazole-5-carbaldehyde
Name: 1-benzyl-1H-imidazole-5-carbaldehyde
Synonyms:
General Information
Product Number: 85102994

CAS Registry Number: 85102-99-4

Name:

1H-​Imidazole-​5-​carboxaldehyde, 1-​(phenylmethyl)​-
Imidazole-​5-​carboxaldehyde, 1-​benzyl- (6CI); 1-​Benzyl-​1H-​imidazole-​5-​carboxaldehyde; 1-​Benzyl-​5-​imidazolecarboxaldeh​yde; 3-​Benzyl-​3H-​imidazole-​4-​carboxaldehyde 

 

Chemical Formula: C11H10N2O
Exact Mass: 186.08
Molecular Weight: 186.21
m/z: 186.08 (100.0%), 187.08 (12.7%)
Elemental Analysis: C, 70.95; H, 5.41; N, 15.04; O, 8.59

 

InChI: InChI=1S/C11H10N2O/c14-8-11-6-12-9-13(11)7-10-4-2-1-3-5-10/h1-6,8-9H,7H2
InChIKey: QONDAZCJAPQGRX-UHFFFAOYSA-N
Canonical SMILES : C1=CC=C(C=C1)CN2C=NC=C2C=O

 

Thermal Properties Value Condition Note
Boiling Point 201-203 °C Press: 23 Torr (1)CAS
Melting Point 135-136 °C   (6)CAS
Melting Point 53-55 °C   (4)IC
Melting Point 52-54 °C Solv: hexane (110-54-3) (8)CAS
Melting Point 51-52 °C   (5)IC
Melting Point 45 °C   (1)CAS

Specification

98%

References
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  3. (3) Cappon, J. J.; Recueil des Travaux Chimiques des Pays-Bas 1994, V113(6), P318-28 CAPLUS
  4. (4) Reiter, Lawrence A.; Journal of Organic Chemistry 1987, V52(13), P2714-26 CAPLUS
  5. (5) Kokosa, John M.; Journal of Organic Chemistry 1983, V48(20), P3605-7 CAPLUS
  6. (6) Millet, Regis; Journal of Medicinal Chemistry 2004, V47(27), P6812-6820 CAPLUS
  7. (7) WSS: Spectral data were obtained from Wiley Subscription Services, Inc. (US)
  8. (8) Ohkanda, Junko; Organic & Biomolecular Chemistry 2006, V4(3), P482-492 CAPLUS
  9. (9) Perez, Michel; WO 2002098852 A2 2002 CAPLUS
  10. (10) Oresmaa, Larisa; Journal of Heterocyclic Chemistry 2007, V44(6), P1445-1451 CAPLUS
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