5,6-dichloro-1-ethyl-2-methyl-1H-1,3-benzodiazole

• ChemBase ID: 75293
• Molecular Formular: C10H10Cl2N2
• Molecular Mass: 229.1058
• Monoisotopic Mass: 228.02210369
• SMILES: n1(c(nc2cc(c(cc12)Cl)Cl)C)CC
• Canonical SMILES: CCn1c(C)nc2c1cc(Cl)c(c2)Cl
• InChI: InChI=1S/C10H10Cl2N2/c1-3-14-6(2)13-9-4-7(11)8(12)5-10(9)14/h4-5H,3H2,1-2H3
• InChIKey: IVVLMQPTQOLYDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dichloro-1-ethyl-2-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 5,6-dichloro-1-ethyl-2-methyl-1,3-benzodiazole
• Synonyms: 5,6-Dichloro-1-ethyl-2-methyl-1H-benzimidazole; 5,6-Dichloro-1-ethyl-2-methylbenzimidazole; 1-ethyl-2-methyl-5,6-dichlorobenzimidazole

Database IDs

• CAS Number: 3237-62-5
• EC Number: 221-797-3
• MDL Number: MFCD00022843
• PubChem SID: 162040211
• PubChem CID: 76717

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.572974
• LogD (pH = 7.4): 3.1532485
• Log P: 3.171142
• Molar Refractivity: 58.6641 cm^3
• Polarizability: 23.774399 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110°C
• Boiling Point: 195°C/4mm

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%