5-bromo-2-methoxybenzonitrile

• ChemBase ID: 37192
• Molecular Formular: C8H6BrNO
• Molecular Mass: 212.04334
• Monoisotopic Mass: 210.96327582
• SMILES: c1cc(c(cc1Br)C#N)OC
• Canonical SMILES: N#Cc1cc(Br)ccc1OC
• InChI: InChI=1S/C8H6BrNO/c1-11-8-3-2-7(9)4-6(8)5-10/h2-4H,1H3
• InChIKey: LOASAXVECBZCRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 144649-99-0
• MDL Number: MFCD00143429
• PubChem SID: 161000499
• PubChem CID: 4418560

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.4404233
• LogD (pH = 7.4): 2.4404233
• Log P: 2.4404233
• Molar Refractivity: 45.8656 cm^3
• Polarizability: 17.523163 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0

PROPERTIES

Physical Property

• Melting Point: 90-92°C; 91-92 °C
• Hydrophobicity(logP): 2.731

Safety Information

• Storage Warning: IRRITANT; 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; 20/21/22-36/37/38
• Safety Statements: 36/37; 9-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 96%
• Empirical Formula (Hill Notation): C8H6BrNO

DETAILS

Sigma Aldrich - 701173

Packaging
5, 25 g in glass bottle