2-bromo-5-hydroxybenzonitrile

• ChemBase ID: 66966
• Molecular Formular: C7H4BrNO
• Molecular Mass: 198.01676
• Monoisotopic Mass: 196.94762575
• SMILES: C(#N)c1c(ccc(c1)O)Br
• Canonical SMILES: N#Cc1cc(O)ccc1Br
• InChI: InChI=1S/C7H4BrNO/c8-7-2-1-6(10)3-5(7)4-9/h1-3,10H
• InChIKey: IXJNUEMHAJZKFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-hydroxybenzonitrile
• IUPAC Traditional name: 2-bromo-5-hydroxybenzonitrile
• Synonyms: 2-Bromo-5-hydroxybenzonitrile; 2-Bromo-5-hydroxy-benzonitrile

Database IDs

• CAS Number: 189680-06-6
• MDL Number: MFCD08061922
• PubChem SID: 162032702
• PubChem CID: 15323111

CALCULATED PROPERTIES

• Acid pKa: 8.016006
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2932162
• LogD (pH = 7.4): 2.2010534
• Log P: 2.2945292
• Molar Refractivity: 41.3833 cm^3
• Polarizability: 15.656792 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%