1-methyl-1H-1,3-benzodiazole

• ChemBase ID: 89167
• Molecular Formular: C8H8N2
• Molecular Mass: 132.16252
• Monoisotopic Mass: 132.06874827
• SMILES: n1(c2c(cccc2)nc1)C
• Canonical SMILES: Cn1cnc2c1cccc2
• InChI: InChI=1S/C8H8N2/c1-10-6-9-7-4-2-3-5-8(7)10/h2-6H,1H3
• InChIKey: FGYADSCZTQOAFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-methyl-1,3-benzodiazole
• Synonyms: 1-Methyl-1H-benzimidazole; 1-Methylbenzimidazole; 1-Methylbenzimidazole; 1-甲基苯并咪唑

Database IDs

• CAS Number: 1632-83-3
• MDL Number: MFCD00192275
• PubChem SID: 162076051; 24864808
• PubChem CID: 95890

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1653141
• LogD (pH = 7.4): 1.4764063
• Log P: 1.48318
• Molar Refractivity: 39.8652 cm^3
• Polarizability: 16.464737 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59-62 °C(lit.); 59-62°C; 59-62°C
• Boiling Point: 154 °C/12 mmHg(lit.); 154°C/12mm; 154°C/12mm

Safety Information

• Storage Warning: Harmful/Irritant/Corrosive/Store under Argon
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41; 36/37/38
• Safety Statements: 26-36/39; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%; 98%; 99%
• Empirical Formula (Hill Notation): C8H8N2

DETAILS

Sigma Aldrich - 399353

Packaging
5, 25 g in glass bottle