1H-1,3-benzodiazole

• ChemBase ID: 2671
• Molecular Formular: C7H6N2
• Molecular Mass: 118.13594
• Monoisotopic Mass: 118.0530982
• SMILES: c1ccc2[nH]cnc2c1
• Canonical SMILES: c1ccc2c(c1)[nH]cn2
• InChI: InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)
• InChIKey: HYZJCKYKOHLVJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,3-benzodiazole; 1,3-benzodiazole
• IUPAC Traditional name: benzimidazole; @benzimidazole
• Synonyms: 1H-Benzimidazole 98%; Benzimidazole; o-Benzimidazole; 3-Azaindole; Azaindole; Benziminazole; 1,3-Benzodiazole; BZI; Benzimidazole; 1H-Benzo[d]imidazole; 1,3-benzodiazole; 1,3-苯并二氮唑; 苯并咪唑

Database IDs

• CAS Number: 51-17-2
• EC Number: 200-081-4
• MDL Number: MFCD00005585
• Beilstein Number: 109682
• Merck Index: 141081
• PubChem SID: 46508614; 24847491; 24851632; 160966120
• PubChem CID: 5798
• CHEBI ID: 41275
• CHEMBL: 306226
• Chemspider ID: 5593
• KEGG ID: C02009
• Unique Ingredient Identifier: E24GX49LD8
• Wikipedia Title: Benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.8752133
• LogD (pH = 7.4): 1.2501255
• Log P: 1.259504
• Molar Refractivity: 34.9685 cm^3
• Polarizability: 14.704173 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 12.247718

ALOGPS 2.1

• Log P: 1.67
• LOG S: -0.84
• Solubility (Water): 1.70e+01 g/l

PROPERTIES

Physical Property

• Melting Point: 169-171 °C(lit.); 169-174°C; 170.5 °C; 170–172 °C; 170-174°C; 171-173 °C
• Boiling Point: 360 °C; 360°C; 360°C
• pKa: 12.8 (for benzimidazole) and 5.6 (for the conjugate acid)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Irritant/Store under Argon
• RTECS: DD5425000
• German water hazard class: 3
• Risk Statements: R20 R21 R22 R36 R37 R38
• Safety Statements: S26 S36
• TSCA Listed: 是
• GHS Hazard statements: H303
• GHS Precautionary statements: P312
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (NT); 95+%; 97%; 98%; 99%
• Grade: purum
• Empirical Formula (Hill Notation): C7H6N2

DETAILS

MP Biomedicals - 02100906

Crystalline
Purity: 98%

DrugBank - DB02962

Drug information: experimental

Sigma Aldrich - 194123

Packaging
100, 500 g in poly bottle
5 g in glass bottle

Sigma Aldrich - 12250

Caution
may discolor to light-brown on storage