2-(2-bromophenyl)-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 141653
• Molecular Formular: C14H9BrN2O2
• Molecular Mass: 317.13746
• Monoisotopic Mass: 315.98473954
• SMILES: c1ccc(c(c1)c1[nH]c2ccc(cc2n1)C(=O)O)Br
• Canonical SMILES: Brc1ccccc1c1nc2c([nH]1)ccc(c2)C(=O)O
• InChI: InChI=1S/C14H9BrN2O2/c15-10-4-2-1-3-9(10)13-16-11-6-5-8(14(18)19)7-12(11)17-13/h1-7H,(H,16,17)(H,18,19)
• InChIKey: VDQXOCQBIBFAIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromophenyl)-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(2-bromophenyl)-1H-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 2-(2-Bromophenyl)-1H-benzoimidazole-5-carboxylic acid; 2-(2-Bromophenyl)benzimidazole-5-carboxylic acid; 2-(2-溴苯基)-1H-苯并咪唑-5-羧酸

Database IDs

• CAS Number: 1053659-26-9
• MDL Number: MFCD11656167
• PubChem SID: 162235887
• PubChem CID: 43349242

CALCULATED PROPERTIES

• Acid pKa: 2.1453707
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9180582
• LogD (pH = 7.4): 0.49266675
• Log P: 2.3303115
• Molar Refractivity: 84.9491 cm^3
• Polarizability: 29.943396 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 271-283 °C

Safety Information

• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36; 36/37/38
• Safety Statements: 26; 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Grade: technical grade
• Empirical Formula (Hill Notation): C14H9BrN2O2

DETAILS

Sigma Aldrich - 701270

Packaging
1 g in glass bottle