1-methyl-1H-1,3-benzodiazole-2-carbaldehyde

• ChemBase ID: 12561
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: c1ccc2c(c1)nc(n2C)C=O
• Canonical SMILES: O=Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C9H8N2O/c1-11-8-5-3-2-4-7(8)10-9(11)6-12/h2-6H,1H3
• InChIKey: SIRPHJCQZYVEES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-1,3-benzodiazole-2-carbaldehyde
• IUPAC Traditional name: 1-methyl-1,3-benzodiazole-2-carbaldehyde
• Synonyms: 1-Methyl-1H-benzoimidazole-2-carbaldehyde; 2-Formyl-1-methyl-1H-benzimidazole; 1-Methyl-1H-benzimidazole-2-carboxaldehyde; 1-methyl-1H-1,3-benzodiazole-2-carbaldehyde; 1-Methyl-2-formylbenzimidazole; 1-Methylbenzimidazole-2-carboxaldehyde; 1-Methyl-1H-benzimidazole-2-carbaldehyde; 1-甲基-2-甲酸苯并咪唑

Database IDs

• CAS Number: 3012-80-4
• MDL Number: MFCD00142655
• PubChem SID: 160975868
• PubChem CID: 762084

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8600997
• LogD (pH = 7.4): 1.8618971
• Log P: 1.8619201
• Molar Refractivity: 45.9132 cm^3
• Polarizability: 18.321846 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-121°C; 119 - 121°C; 120-122°C
• Partition Coefficient: 1.639
• Hydrophobicity(logP): 1.427

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%; 98%; 98+%