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

• ChemBase ID: 85726
• Molecular Formular: C8H8N2
• Molecular Mass: 132.16252
• Monoisotopic Mass: 132.06874827
• SMILES: n1c([nH]c2c1cccc2)C
• Canonical SMILES: Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C8H8N2/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3,(H,9,10)
• InChIKey: LDZYRENCLPUXAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-methylbenaimidazole
• Synonyms: 2-Methyl-1H-benzoimidazole; 2-methyl-1H-benzo[d]imidazole; 2-Methylbenzimidazole; 2-METHYLBENZIMIDAZOLE; 2-甲基苯并咪唑

Database IDs

• CAS Number: 615-15-6; 515-15-6
• EC Number: 210-411-9
• MDL Number: MFCD00005598
• Beilstein Number: 112264
• PubChem SID: 162072842; 24884352; 24896787
• PubChem CID: 11984

CALCULATED PROPERTIES

• Acid pKa: 12.701291
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.5915109
• LogD (pH = 7.4): 1.3486457
• Log P: 1.3825687
• Molar Refractivity: 39.4092 cm^3
• Polarizability: 16.465805 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174-178°C; 175-177 °C; 175-177 °C(lit.)

Safety Information

• RTECS: DD9100000
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41; 36/37/38; R:22
• Safety Statements: 26-37; 26-39; S:36/37/39
• TSCA Listed: 是
• 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, Gloves

Product Information

• Purity: ≥98.0% (NT); 97%; 98%
• Grade: purum
• Empirical Formula (Hill Notation): C8H8N2

DETAILS

MP Biomedicals - 05206504

MP Biomedicals Rare Chemical collection

Sigma Aldrich - M29800

Packaging
100 g in poly bottle
5 g in glass bottle