5-bromo-2-hydroxybenzonitrile

• ChemBase ID: 6928
• Molecular Formular: C7H4BrNO
• Molecular Mass: 198.01676
• Monoisotopic Mass: 196.94762575
• SMILES: c1(ccc(c(c1)C#N)O)Br
• Canonical SMILES: N#Cc1cc(Br)ccc1O
• InChI: InChI=1S/C7H4BrNO/c8-6-1-2-7(10)5(3-6)4-9/h1-3,10H
• InChIKey: PVCONXMDUZOPJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-hydroxybenzonitrile
• IUPAC Traditional name: 5-bromo-2-hydroxybenzonitrile
• Synonyms: 2-Hydroxy-5-bromobenzonitrile; 5-Bromo-2-hydroxybenzonitrile; 5-Bromo-2-hydroxybenzonitrile; 4-Bromo-2-cyanophenol; 5-溴-2-羟基苯甲腈

Database IDs

• CAS Number: 40530-18-5
• EC Number: 254-958-1
• MDL Number: MFCD00143428
• PubChem SID: 160970235
• PubChem CID: 2757014

CALCULATED PROPERTIES

• Acid pKa: 7.660912
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2915635
• LogD (pH = 7.4): 2.1064165
• Log P: 2.2945292
• Molar Refractivity: 41.3833 cm^3
• Polarizability: 15.654668 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-163 °C; 158-163°C; 160-162°CC
• Hydrophobicity(logP): 2.464

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon; IRRITANT, IRRITANT-HARMFUL
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• TSCA Listed: false
• 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%; 97%; 98%
• Empirical Formula (Hill Notation): C7H4BrNO

DETAILS

Sigma Aldrich - 697184

Packaging
1, 5 g in glass bottle