3-bromo-4-hydroxy-5-methoxybenzonitrile

• ChemBase ID: 37187
• Molecular Formular: C8H6BrNO2
• Molecular Mass: 228.04274
• Monoisotopic Mass: 226.95819044
• SMILES: c1(c(cc(cc1Br)C#N)OC)O
• Canonical SMILES: COc1cc(C#N)cc(c1O)Br
• InChI: InChI=1S/C8H6BrNO2/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-3,11H,1H3
• InChIKey: FHXLXRNDUJYBEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-hydroxy-5-methoxybenzonitrile
• IUPAC Traditional name: 3-bromo-4-hydroxy-5-methoxybenzonitrile
• Synonyms: 3-Bromo-4-hydroxy-5-methoxybenzonitrile; 3-Bromo-4-hydroxy-5-methoxybenzonitrile; 3-溴-4-羟基-5-甲氧基苯甲腈

Database IDs

• CAS Number: 52805-45-5
• MDL Number: MFCD01123027
• PubChem SID: 161000494
• PubChem CID: 7021625

CALCULATED PROPERTIES

• Acid pKa: 6.9933867
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1232455
• LogD (pH = 7.4): 1.5954365
• Log P: 2.136858
• Molar Refractivity: 47.8465 cm^3
• Polarizability: 18.225607 Å^3
• Polar Surface Area: 53.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143-146 °C
• Hydrophobicity(logP): 2.087

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36; 9-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 97%; 99%
• Empirical Formula (Hill Notation): C8H6BrNO2

DETAILS

Sigma Aldrich - 701165

Packaging
5 g in glass bottle