3-bromo-4-hydroxybenzonitrile

• ChemBase ID: 68680
• Molecular Formular: C7H4BrNO
• Molecular Mass: 198.01676
• Monoisotopic Mass: 196.94762575
• SMILES: C(#N)c1cc(c(cc1)O)Br
• Canonical SMILES: N#Cc1ccc(c(c1)Br)O
• InChI: InChI=1S/C7H4BrNO/c8-6-3-5(4-9)1-2-7(6)10/h1-3,10H
• InChIKey: HLHNOIAOWQFNGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-hydroxybenzonitrile
• IUPAC Traditional name: 3-bromo-4-hydroxybenzonitrile
• Synonyms: 3-Bromo-4-hydroxybenzonitrile; 2-Bromo-4-cyanophenol; 3-Bromo-4-hydroxybenzonitrile; 3-溴-4-羟基苯甲腈

Database IDs

• CAS Number: 2315-86-8
• EC Number: 219-022-9
• MDL Number: MFCD00143096
• Beilstein Number: 2207020
• PubChem SID: 162034410; 24883889
• PubChem CID: 75341

CALCULATED PROPERTIES

• Acid pKa: 6.4568467
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2493796
• LogD (pH = 7.4): 1.3313165
• Log P: 2.2945292
• Molar Refractivity: 41.3833 cm^3
• Polarizability: 15.659092 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155-159 °C(lit.); 155-161°C; 156-161°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon; IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 22; 22-36/37/38
• Safety Statements: 26-36/37; 36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H302-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%; 98%
• Linear Formula: HOC6H3(Br)CN

DETAILS

Sigma Aldrich - 652563

Packaging
5, 25 g in glass bottle