2-chloro-5-methoxy-1H-1,3-benzodiazole

• ChemBase ID: 78169
• Molecular Formular: C8H7ClN2O
• Molecular Mass: 182.60698
• Monoisotopic Mass: 182.02469053
• SMILES: [nH]1c2ccc(cc2nc1Cl)OC
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)Cl
• InChI: InChI=1S/C8H7ClN2O/c1-12-5-2-3-6-7(4-5)11-8(9)10-6/h2-4H,1H3,(H,10,11)
• InChIKey: FMDGYQOERIOABX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-methoxy-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-chloro-5-methoxy-1H-1,3-benzodiazole
• Synonyms: 2-Chloro-5-methoxybenzimidazole; 2-Chloro-5-methoxy-1H-benzimidazole 94%; 2-chloro-5-methoxybenzimidazole; 2-氯-5-甲氧基苯并咪唑

Database IDs

• CAS Number: 15965-54-5
• MDL Number: MFCD00051945
• Beilstein Number: 777455
• PubChem SID: 162042983
• PubChem CID: 519197

CALCULATED PROPERTIES

• Acid pKa: 9.757052
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0083997
• LogD (pH = 7.4): 2.014082
• Log P: 2.015847
• Molar Refractivity: 46.4576 cm^3
• Polarizability: 19.107819 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165-168°C; 165-168°C
• Flash Point: >110°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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: 94%; 97%