3-bromo-2-hydroxybenzonitrile

• ChemBase ID: 89622
• Molecular Formular: C7H4BrNO
• Molecular Mass: 198.01676
• Monoisotopic Mass: 196.94762575
• SMILES: N#Cc1c(c(ccc1)Br)O
• Canonical SMILES: N#Cc1cccc(c1O)Br
• InChI: InChI=1S/C7H4BrNO/c8-6-3-1-2-5(4-9)7(6)10/h1-3,10H
• InChIKey: BUWXNBPLRLEXOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-hydroxybenzonitrile
• IUPAC Traditional name: 3-bromo-2-hydroxybenzonitrile
• Synonyms: 2-Bromo-6-cyanophenol; 3-Bromo-2-hydroxybenzonitrile; 3-Bromo-2-hydroxybenzonitrile; 3-溴-2-羟基苯甲腈

Database IDs

• CAS Number: 13073-28-4
• MDL Number: MFCD11042854
• PubChem SID: 162076487
• PubChem CID: 12468680

CALCULATED PROPERTIES

• Acid pKa: 6.756944
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.271336
• LogD (pH = 7.4): 1.5780722
• Log P: 2.2945292
• Molar Refractivity: 41.3833 cm^3
• Polarizability: 15.661647 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-122 °C; 118-122°C

Safety Information

• Storage Warning: Harmful/Light Sensitive/Store under Argon
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H4BrNO

DETAILS

Sigma Aldrich - 697192

Packaging
1 g in glass bottle