3-bromo-5-cyanobenzoic acid

• ChemBase ID: 141676
• Molecular Formular: C8H4BrNO2
• Molecular Mass: 226.02686
• Monoisotopic Mass: 224.94254037
• SMILES: c1c(cc(cc1C(=O)O)Br)C#N
• Canonical SMILES: N#Cc1cc(Br)cc(c1)C(=O)O
• InChI: InChI=1S/C8H4BrNO2/c9-7-2-5(4-10)1-6(3-7)8(11)12/h1-3H,(H,11,12)
• InChIKey: QJJKUQVSSJSXLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-cyanobenzoic acid
• IUPAC Traditional name: 3-bromo-5-cyanobenzoic acid
• Synonyms: 3-Bromo-5-cyanobenzoic acid; 3-溴-5-氰基苯甲酸

Database IDs

• CAS Number: 453566-14-8
• MDL Number: MFCD09261037
• PubChem SID: 162235910
• PubChem CID: 21942542

CALCULATED PROPERTIES

• Acid pKa: 3.736018
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4916702
• LogD (pH = 7.4): -1.0349241
• Log P: 2.2556775
• Molar Refractivity: 46.6586 cm^3
• Polarizability: 17.469812 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182-187 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C8H4BrNO2

DETAILS

Sigma Aldrich - 702978

Packaging
250 mg in glass bottle