4-(1H-imidazol-1-yl)benzaldehyde

• ChemBase ID: 41152
• Molecular Formular: C10H8N2O
• Molecular Mass: 172.18332
• Monoisotopic Mass: 172.06366289
• SMILES: n1(cncc1)c1ccc(C=O)cc1
• Canonical SMILES: O=Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C10H8N2O/c13-7-9-1-3-10(4-2-9)12-6-5-11-8-12/h1-8H
• InChIKey: DCICUQFMCRPKHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-yl)benzaldehyde
• IUPAC Traditional name: 4-(imidazol-1-yl)benzaldehyde
• Synonyms: 4-(1H-Imidazol-1-yl)benzaldehyde; 4-(1H-Imidazol-1-yl)benzaldehyde; 4-(1H-Imidazol-1-yl)benzenecarbaldehyde; 4-Imidazol-1-yl-benzaldehyde; 4-(1H-咪唑-1-基)苯甲醛

Database IDs

• CAS Number: 10040-98-9
• MDL Number: MFCD00209977
• PubChem SID: 162045915; 24868122
• PubChem CID: 736530

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9735747
• LogD (pH = 7.4): 1.4163638
• Log P: 1.4489126
• Molar Refractivity: 60.5904 cm^3
• Polarizability: 19.312077 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150 °C; 148-150°C; 153-155 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: >95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C10H8N2O

DETAILS

Sigma Aldrich - 444405

Packaging
5 g in glass bottle