2-bromo-5-methoxybenzonitrile

• ChemBase ID: 77918
• Molecular Formular: C8H6BrNO
• Molecular Mass: 212.04334
• Monoisotopic Mass: 210.96327582
• SMILES: N#Cc1c(ccc(c1)OC)Br
• Canonical SMILES: COc1ccc(c(c1)C#N)Br
• InChI: InChI=1S/C8H6BrNO/c1-11-7-2-3-8(9)6(4-7)5-10/h2-4H,1H3
• InChIKey: ZQONVYONOASKIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-methoxybenzonitrile
• IUPAC Traditional name: 2-bromo-5-methoxybenzonitrile
• Synonyms: 2-Bromo-5-methoxybenzonitrile; 4-Bromo-3-cyanoanisole; 2-Bromo-5-methoxybenzonitrile; 2-溴-5-甲氧基苯甲腈

Database IDs

• CAS Number: 138642-47-4
• MDL Number: MFCD01861260
• PubChem SID: 162042759
• PubChem CID: 21784096

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4404233
• LogD (pH = 7.4): 2.4404233
• Log P: 2.4404233
• Molar Refractivity: 45.8656 cm^3
• Polarizability: 17.52528 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C; 99-102 °C; 99-102°C
• Hydrophobicity(logP): 2.731

Safety Information

• Storage Warning: Toxic/Keep Cold/Store under Argon
• 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; 22
• Safety Statements: 9-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C8H6BrNO

DETAILS

Sigma Aldrich - 701149

Packaging
1, 5 g in glass bottle