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

• ChemBase ID: 75255
• Molecular Formular: C7H5ClN2
• Molecular Mass: 152.581
• Monoisotopic Mass: 152.01412585
• SMILES: [nH]1cnc2cc(ccc12)Cl
• Canonical SMILES: Clc1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C7H5ClN2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,(H,9,10)
• InChIKey: NKLOLMQJDLMZRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-chloro-1H-1,3-benzodiazole
• Synonyms: 5-Chlorobenzimidazole; 5-Chlorobenzimidazole; 5-氯苯并咪唑

Database IDs

• CAS Number: 4887-82-5
• EC Number: 225-503-4
• MDL Number: MFCD00059698
• PubChem SID: 162040173; 24882399
• PubChem CID: 78599

CALCULATED PROPERTIES

• Acid pKa: 12.1465
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5785886
• LogD (pH = 7.4): 1.8578391
• Log P: 1.8635486
• Molar Refractivity: 39.7733 cm^3
• Polarizability: 16.508589 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-122 °C(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41
• Safety Statements: 26-37/39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C7H5ClN2

DETAILS

Sigma Aldrich - 631248

Packaging
1, 5 g in glass bottle